A method for determining a molecular docking mode and a related device

Abstract

The application discloses a determination method of a molecular docking mode and related devices, and the method comprises the following steps: obtaining first data representing a receptor and second data representing a ligand; obtaining coefficients of an evaluation function and initial state data representing an initial quantum state by using the first data and the second data; generating construction data based on the obtained coefficients of the evaluation function, wherein the construction data comprises data required for constructing a target quantum circuit; exciting a quantum bit to an initial quantum state represented by the initial state data; driving a plurality of quantum bits in the initial quantum state to evolve by using a target quantum circuit constructed by using the construction data, so as to obtain target state data representing a target quantum state; and obtaining an optimal docking mode between the receptor and the ligand according to the target state data. By using the embodiment of the application, the efficiency of determining the molecular docking mode is improved.

Description

TECHNICAL FIELD

[0001] The application belongs to the technical field of quantum computing, and particularly relates to a molecular docking mode determination method and related device. BACKGROUND

[0002] Molecular docking refers to a kind of computing technology that a receptor and a ligand form a molecular complex through energy matching, space matching and chemical property matching, and predict the structure of the complex. In recent years, molecular docking has become an important technology in the field of computer-aided drug research.

[0003] The basic principle of molecular docking is to search all possible docking modes of molecules, and then select the optimal docking mode by comparing each docking mode. Due to the very large candidate search space in the process of molecular docking, the efficiency of the existing technology is not high due to the computing power of a classical computer. SUMMARY

[0004] The application aims to provide a molecular docking mode determination method and related device, and aims to improve the efficiency of determining the docking mode.

[0005] One embodiment of the application provides a molecular docking mode determination method applied to a quantum computing system, and the method comprises the following steps:

[0006] obtaining first data representing a receptor and second data representing a ligand;

[0007] obtaining coefficients of an evaluation function and initial state data representing an initial quantum state by using the first data and the second data, wherein the evaluation function is used to evaluate a docking mode corresponding to the receptor and the ligand, and the initial state data contains the docking mode;

[0008] generating construction data based on the obtained coefficients of the evaluation function, wherein the construction data comprises data required for constructing a target quantum circuit;

[0009] exciting a quantum bit to an initial quantum state represented by the initial state data;

[0010] driving a plurality of quantum bits in the initial quantum state to evolve by using a target quantum circuit constructed by using the construction data, to obtain target state data representing a target quantum state;

[0011] obtaining an optimal docking mode between the receptor and the ligand according to the target state data.

[0012] Optionally, the step of obtaining the coefficients of the evaluation function by using the first data and the second data comprises:

[0013] obtaining coefficients of a scoring function and coefficients of a conflict function by using the first data and the second data, wherein the scoring function is a function for scoring the docking mode, and the conflict function is a function for determining whether the docking mode is reasonable;

[0014] processing the coefficients of the scoring function and the coefficients of the conflict function based on the scoring function, the conflict function and a relationship between the scoring function, to obtain coefficients of an evaluation function.

[0015] Optionally, the obtaining the coefficients of the scoring function and the coefficients of the conflict function by using the first data and the second data comprises:

[0016] obtaining a first spatial distance between groups of the receptor, a second spatial distance between groups of the ligand, and a binding energy between a group of the receptor and a group of the receptor by using the first data and the second data;

[0017] determining whether a group of pairs is reasonable by using the first spatial distance, the second spatial distance and a target action distance, wherein one pair consists of one group of the receptor and one group of the ligand, the group of pairs includes two groups of the receptor and two groups of the ligand, and one docking mode consists of pairs;

[0018] obtaining the coefficients of the conflict function based on whether all groups of pairs are reasonable;

[0019] obtaining the coefficients of the scoring function by using the binding energy corresponding to all pairs.

[0020] Optionally, the obtaining the coefficients of the scoring function by using the binding energy corresponding to all pairs comprises:

[0021] obtaining a scoring score of each pair by using the binding energy corresponding to all pairs;

[0022] determining a correction coefficient of each group of pairs by using the obtained scoring score;

[0023] obtaining the coefficients of the scoring function based on all scoring scores and the correction coefficient.

[0024] Optionally, the target action distance is determined according to a group type;

[0025] The coefficients of the scoring function, the coefficients of the conflict function and the coefficients of the evaluation function are in a matrix form;

[0026] a diagonal element in the coefficients of the scoring function is a scoring score, and a non-diagonal element is a correction coefficient;

[0027] QE = QS + aQC

[0028] wherein, QE is a coefficient of the evaluation function, QS is a coefficient of the scoring function, QC is a coefficient of the conflict function, and a = max{|QS|}.

[0029] Optionally, the initial state data is obtained by:

[0030] From all the pairs, screening out pairs with a scoring score less than a preset value;

[0031] Based on the screened pairs, initial state data representing an initial quantum state is generated.

[0032] Another embodiment of the present application also provides a determination method of a molecular docking mode, applied to a basic computing unit in a quantum computing system, the quantum computing system also comprising a quantum computing unit, and the method comprising:

[0033] Obtaining first data representing a receptor and second data representing a ligand;

[0034] Using the first data and the second data, obtaining a coefficient of an evaluation function and initial state data representing an initial quantum state, wherein the evaluation function is used to evaluate a docking mode corresponding to the receptor and the ligand, and the initial state data contains the docking mode;

[0035] Based on the obtained coefficient of the evaluation function, generating construction data for constructing a target quantum circuit;

[0036] Sending the initial state data and the construction data to the quantum computing unit, for instructing the quantum computing unit to determine the target quantum circuit based on the construction data, excite a quantum bit to an initial quantum state represented by the initial state data, and drive a plurality of quantum bits in the initial quantum state to evolve using the target quantum circuit, to obtain target state data representing a target quantum state, wherein the target quantum state includes a quantum state in which the evolution of the quantum bits satisfies a specified condition;

[0037] Using the target state data sent by the quantum computing unit, obtaining an optimal docking mode between the receptor and the ligand.

[0038] Still another embodiment of the present application also provides a determination method of a molecular docking mode, applied to a quantum computing unit in a quantum computing system, the quantum computing system also comprising a basic computing unit, and the method comprising:

[0039] obtain initial state data and construction data sent by the basic computing unit, wherein the initial state data contains a docking mode corresponding to the receptor and the ligand, and the construction data is generated based on coefficients of an evaluation function used to evaluate the docking mode corresponding to the receptor and the ligand, and the coefficients of the evaluation function are obtained by using first data representing the receptor and second data representing the ligand;

[0040] determine the target quantum circuit based on the construction data;

[0041] excite a quantum bit to an initial quantum state represented by the initial state data;

[0042] drive a plurality of quantum bits in the initial quantum state to evolve by using the target quantum circuit to obtain target state data representing a target quantum state, wherein the target quantum state includes a quantum state in which the evolution of the quantum bits satisfies a specified condition;

[0043] send the target state data to the basic computing unit, so that the basic computing unit obtains an optimal docking mode between the receptor and the ligand based on the target state data.

[0044] Another embodiment of the present application also provides a determination device of a molecular docking mode, applied to a quantum computing system, and the device comprises:

[0045] a first obtaining module, configured to obtain first data representing a receptor and second data representing a ligand;

[0046] a second obtaining module, configured to obtain coefficients of an evaluation function and initial state data representing an initial quantum state by using the first data and the second data, wherein the evaluation function is used to evaluate a docking mode corresponding to the receptor and the ligand, and the initial state data contains the docking mode;

[0047] a generating module, configured to generate construction data based on the obtained coefficients of the evaluation function, wherein the construction data includes data required for constructing a target quantum circuit;

[0048] an exciting module, configured to excite a quantum bit to an initial quantum state represented by the initial state data;

[0049] an evolution module, configured to drive a plurality of quantum bits in the initial quantum state to evolve by using a target quantum circuit constructed based on the construction data, to obtain target state data representing a target quantum state;

[0050] a third obtaining module, configured to obtain an optimal docking mode between the receptor and the ligand based on the target state data.

[0051] Yet another embodiment of the present application also provides a determination device of a molecular docking mode, applied to a basic computing unit in a quantum computing system, the device comprising:

[0052] a first obtaining module, configured to obtain first data representing a receptor and second data representing a ligand;

[0053] a second obtaining module, configured to obtain coefficients of an evaluation function and initial state data representing an initial quantum state by using the first data and the second data, wherein the evaluation function is used to evaluate a docking mode corresponding to the receptor and the ligand, and the initial state data contains the docking mode;

[0054] a generating module, configured to generate construction data based on the obtained coefficients of the evaluation function, wherein the construction data comprises data required for constructing a target quantum circuit;

[0055] a sending module, configured to send the initial state data and the construction data to the quantum computing unit, so as to instruct the quantum computing unit to determine the target quantum circuit based on the construction data, excite a quantum bit to an initial quantum state represented by the initial state data, and drive a plurality of quantum bits in the initial quantum state to evolve by using the target quantum circuit, to obtain target state data representing a target quantum state, wherein the target quantum state comprises a quantum state in which the evolution of the quantum bits satisfies a specified condition;

[0056] a third obtaining module, configured to obtain an optimal docking mode between the receptor and the ligand according to the target state data.

[0057] Yet another embodiment of the present application also provides a determination device of a molecular docking mode, applied to a quantum computing unit in a quantum computing system, the device comprising:

[0058] a fourth obtaining module, configured to obtain initial state data and construction data sent by the basic computing unit, wherein the initial state data contains a docking mode corresponding to the receptor and the ligand, the construction data is generated based on coefficients of an evaluation function, the evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the coefficients of the evaluation function are obtained by using first data representing the receptor and second data representing the ligand;

[0059] a determining module, configured to determine the target quantum circuit based on the construction data;

[0060] an exciting module, configured to excite a quantum bit to an initial quantum state represented by the initial state data;

[0061] an evolution module, configured to drive the plurality of qubits in the initial quantum state to evolve by using the target quantum circuit, to obtain target state data representing a target quantum state, wherein the target quantum state comprises a quantum state in which the evolution of the qubits satisfies a specified condition;

[0062] a sending module, configured to send the target state data to the basic computing unit, so that the basic computing unit obtains the optimal docking mode between the receptor and the ligand according to the target state data.

[0063] An embodiment of the present application provides a computer device, comprising a memory and a processor, the memory stores a computer program, and the processor implements the method in the above embodiment when executing the computer program.

[0064] An embodiment of the present application provides a computer readable storage medium, which stores computer program instructions, and the program is executed by a processor to implement the method in the above embodiment.

[0065] Compared with the prior art, the plurality of embodiments provided in the present application obtain the coefficient of the evaluation function and the initial state data representing the initial quantum state by using the obtained first data representing the receptor and the second data representing the ligand; generate construction data based on the obtained coefficient of the evaluation function; excite qubits to the initial quantum state represented by the initial state data; drive the plurality of qubits in the initial quantum state to evolve by using the target quantum circuit constructed by the construction data, to obtain target state data representing a target quantum state; and obtain the optimal docking mode between the receptor and the ligand according to the target state data. By using the first data and the second data, the data required for quantum computing is obtained, and then the advantage of quantum computing in computing power is utilized to quickly dock the mode, thereby improving the efficiency of determining the docking mode. BRIEF DESCRIPTION OF DRAWINGS

[0066] Figure 1 is a structural schematic diagram of a quantum computing system provided by an embodiment of the present application;

[0067] Figure 2 is a flowchart of a method for determining a molecular docking mode provided by an embodiment of the present application;

[0068] Figure 3 is a flowchart of another method for determining a molecular docking mode provided by an embodiment of the present application;

[0069] Figure 4 is a flowchart of still another method for determining a molecular docking mode provided by an embodiment of the present application;

[0070] Figure 5A structural schematic diagram of a determination device of a molecular docking mode provided by an embodiment of the present application is shown in the figure;

[0071] Figure 6 A structural schematic diagram of another determination device of a molecular docking mode provided by an embodiment of the present application is shown in the figure;

[0072] Figure 7 A structural schematic diagram of still another determination device of a molecular docking mode provided by an embodiment of the present application is shown in the figure. DETAILED DESCRIPTION

[0073] The embodiments described below with reference to the drawings are exemplary and are only used to explain the present application and cannot be interpreted as a limitation of the present application.

[0074] The determination method of the molecular docking mode provided by the embodiment of the present application can be realized by Figure 1 The quantum computing system can include a basic computing unit and a quantum computing unit.

[0075] The basic computing unit can be an electronic device with certain operation processing capability. Specifically, for example, the basic computing unit can include a desktop computer, a tablet computer, a notebook computer, a smart phone, a smart television, and a smart wearable device, etc. The basic computing unit can have a network communication module, a processor, and a memory, etc.

[0076] The quantum computing unit can be a device that utilizes the characteristics of quantum mechanics to realize quantum computing. Specifically, the quantum computing unit can use the quantum state of a quantum bit as a data carrier and realize data processing based on the linear superposition principle of the quantum state. For example, the quantum computing unit can be a superconducting quantum bit control circuit realized based on ultra-low temperature technology. Alternatively, the quantum computing unit can be a quantum bit control circuit built by quantum well technology. Of course, the quantum computing unit can also be an optical quantum integrated chip, etc.

[0077] The basic computing unit and the quantum computing unit can communicate with each other. For example, the basic computing unit and the quantum computing unit can realize communication through wired connection. Alternatively, the basic computing unit and the quantum computing unit can realize wireless communication through network communication modules. The network communication module can provide a communication link between various devices connected together in the quantum computing system. The network used for communication includes but is not limited to the Internet, an intranet, a local area network, a mobile communication network, and a combination thereof. The connection mode can use wired, wireless communication link, or optical cable, etc.

[0078] Based on existing computer architecture, the base computing unit can include servers and workstations. The server can be a distributed server, which can be a system with multiple processors, memories, network communication modules, etc. working together. Alternatively, the server can also be a server cluster formed by several servers.

[0079] In some embodiments, the base computing unit can be a middle server for assigning designated computing tasks to the quantum computing unit for processing.

[0080] In some embodiments, the base computing unit can also act as a client. Alternatively, the base computing unit can be deployed with a client software. The base computing unit can send designated computing tasks to the quantum computing unit for processing, and receive the processing results of the computing tasks fed back by the quantum computing unit.

[0081] In some embodiments, the base computing unit can also form a server together with the quantum computing unit. The base computing unit can communicate with clients or other servers to receive computing tasks provided by the clients or other servers, and send them to the quantum computing unit for processing.

[0082] The quantum computing system can also include a storage unit, which can store data such as qubit parameters, quantum logic gate parameters, quantum circuits, quantum programs, etc.

[0083] Any data or information stored or generated in the base computing unit (quantum computing unit) can also be configured to be stored or generated in another classical (quantum) processing system in a similar manner, and any application program executed by it can also be configured to be executed in another classical (quantum) processing system in a similar manner.

[0084] The above-mentioned base computing unit and quantum computing unit can be integrated in one device, or distributed in two different devices. For example, the first device including the base computing unit runs a classical computer operating system, on which quantum application development tools and services are provided, and storage and network services required by quantum application programs are also provided. The user develops quantum application programs through the quantum application development tools and services thereon, and sends the quantum programs to the second device including the quantum computing unit through the network services thereon. The second device runs a quantum computer operating system, which parses the code of the quantum program and compiles it into instructions that can be recognized and executed by the quantum computer control system, and the quantum processor implements the quantum algorithm corresponding to the quantum program according to the instructions.

[0085] In a silicon chip-based basic computing unit, the basic computing unit of a classical processor is a CMOS tube. Such a computing unit is not limited by time and coherence, i.e., such a computing unit is not limited by the use time and is available at any time. In addition, in a silicon chip, the number of such computing units is also sufficient, and at present, the number of computing units in a classical processor is tens of thousands. The number of computing units is sufficient and the computing logic of the CMOS tube is fixed, for example: AND logic. When operating by means of a CMOS tube, the operation effect is achieved by combining a large number of CMOS tubes with limited logic functions.

[0086] Unlike such a logic unit in a basic computing unit, the basic computing unit of a quantum processor in a quantum computing unit is a quantum bit. The input of the quantum bit is limited by coherence and also limited by coherence time, i.e., the quantum bit is limited by the use time and is not available at any time. Sufficient use of the quantum bit within the available use time of the quantum bit is a key problem of quantum computing. In addition, the number of quantum bits in a quantum computer is one of the representative indicators of the performance of the quantum computer. Each quantum bit realizes a computing function by means of a logic function configured on demand, and in view of the limited number of quantum bits and the diversified logic functions in the field of quantum computing, for example: Hadamard gate (H gate), Pauli-X gate (X gate), Pauli-Y gate (Y gate), Pauli-Z gate (Z gate), X gate, RY gate, RZ gate, CNOT gate, CR gate, iSWAP gate, Toffoli gate, etc. When quantum computing, the operation effect is achieved by combining a limited number of quantum bits with a variety of logic function combinations. Based on these differences, the design of the logic function acting on the quantum bit (including the design of whether to use the quantum bit and the design of the use efficiency of each quantum bit) is the key to improving the operation performance of the quantum computer, and special design is required. The above design for quantum bits is a technical problem that ordinary computing devices do not need to consider and face.

[0087] Referring to Figure 2 , Figure 2 A flowchart of a method for determining a molecular docking method provided by an embodiment of the present application can include the following steps:

[0088] S201: Obtain first data representing a receptor and second data representing a ligand.

[0089] The receptor refers to any biological macromolecule capable of binding with a hormone, neurotransmitter, drug or intracellular signal molecule and causing a change in cell function. The ligand refers to a substance that has the ability to recognize and bind to the receptor. The receptor can recognize and specifically bind to a chemically active signal substance (ligand), thereby activating or initiating a series of biochemical reactions, and finally leading to a specific biological effect of the signal substance. The first data (second data) can be an identifier for identifying the receptor (ligand), can be the code of the receptor (ligand), the name of the receptor (ligand) or the molecular structure of the receptor (ligand), etc. Specifically, the first data (second data) can be imported from the outside based on the user's operation, can be selected from the list of receptors (ligands) provided by the user in the quantum computing system, or can be obtained by drawing the molecular structure based on the function provided by the quantum computing system. The second data can be obtained in the same way as the first data or in a different way from the first data. The specific obtaining method of the first data and the second data is related to the operation method supported by the quantum computing system.

[0090] S202: Obtain the coefficient of the evaluation function and the initial state data representing the initial quantum state using the first data and the second data, wherein the evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the initial state data contains the docking mode.

[0091] The evaluation function is a mathematical function model for evaluating the docking mode corresponding to the receptor and the ligand. Based on different evaluation angles and evaluation methods, the obtained evaluation function can be different. The evaluation function can be input in advance through the quantum computing system, can be automatically generated by the quantum computing system according to the preset rules, or can be selected from the functions provided by the quantum computing system.

[0092] Through the first data and the second data, the data related to the receptor and the ligand can be called, and the coefficient of the evaluation function can be calculated through the called data, or the coefficient of the evaluation function can be directly called. There can be a very large number of docking modes for a receptor and a ligand. Based on the first data and the second data, all or part of the docking modes between the receptor and the ligand can be obtained, and based on these docking modes, the initial state data can be generated.

[0093] S203: Generate construction data based on the obtained coefficient of the evaluation function, wherein the construction data includes data required for constructing the target quantum circuit.

[0094] The quantum computing system can simulate the evaluation function, specifically, simulate the Hamiltonian converted from the evaluation function. The variational parameters in the target quantum circuit are related to the coefficients of the Hamiltonian, which are obtained based on the coefficients of the evaluation function and the conversion mode. Based on the obtained coefficients, construction data can also be generated, which includes the relationship between the qubits and the quantum logic gates, and the order of changing the state of the qubits using the quantum logic gates, and the data required to determine the parameters of the quantum logic gates containing parameters.

[0095] S204: Excite the qubits to the initial quantum state represented by the initial state data.

[0096] In the embodiments of the present application, the state of the qubits can be changed using quantum logic gates or combinations of quantum logic gates, so that the states corresponding to all qubits are the initial quantum state.

[0097] S205: Use the target quantum circuit constructed by the construction data to drive the evolution of the plurality of qubits in the initial quantum state to obtain target state data representing the target quantum state.

[0098] The target quantum circuit can include quantum logic gates, which can indicate evolution operations on qubits, so that the quantum state of the qubits changes. When the operation indicated by the quantum logic gate is executed, the corresponding excitation needs to be applied to the qubits corresponding to the quantum logic gate.

[0099] The target state data is the state data corresponding to the target quantum state when the evolution satisfies the specified condition. The coefficients of the Hamiltonian are related to the rotation angles of the quantum logic gates in the target quantum circuit, and different rotation angles have different effects on the quantum state. The quantum logic gates in the target quantum circuit are used to evolve the qubits in the initial quantum state, and the initial quantum state changes with the evolution. When the current evolution does not satisfy the specified condition, change the parameters in the target quantum circuit and re-evolve, because the parameters are different, the results obtained by evolution are different, so the evolution is iterated until the evolution satisfies the specified condition. When the evolution satisfies the specified condition, the quantum state of the qubits at present is taken as the target quantum state.

[0100] The specified condition is used to measure whether the docking mode is determined to be optimal or good enough. Good enough means close to optimal and can meet the needs of further research based on the docking mode. In some cases, it can be equivalent to optimal. When a good enough docking mode is obtained, evolution is stopped, which can save computing resources, reduce the time required for determination, and improve efficiency. The specified condition can be set based on the computing power of the quantum computing system or other conditions. Specifically, the specified condition can be one or a combination of the following conditions: the number of evolutions reaches a preset threshold; the difference between the value of the loss function obtained after evolution using the target quantum circuit and the value of the loss function after the previous evolution is within a preset range; the difference between the result value obtained after evolution using the target quantum circuit and a preset value is within a preset range; the quantum state obtained after evolution using the target quantum circuit contains an eigenstate with a probability value greater than a preset probability value; the same eigenstate with a probability within a preset probability range exists in the quantum state after continuous evolution for a preset number of times. It should be noted that the specified condition can also be other conditions for determining evolution convergence, which are not listed here.

[0101] The following explains the technical terms related to the specified condition:

[0102] The loss function is related to the energy of the evolved quantum state. It can be a function corresponding to the energy expectation, a Gibbs function, or a CVaR (Conditional Value at Risk) sampling energy expectation, Fisher information, or other functions. Specifically, it can be selected according to actual conditions. Quantum measurement is performed on the evolved quantum state, and the loss function is calculated based on the measurement result to obtain the value of the loss function.

[0103] In quantum computing, the basic unit of information is a quantum bit. A quantum bit has two states, 0 and 1, denoted as |0> and |1>. However, it can be in a superposition state of 0 and 1, represented as |ψ>=a|0>+b|1>, where a and b are complex numbers representing the amplitudes (probability amplitudes) of |0> and |1> states. This is not available in classical bits. After measurement, the state of the quantum bit collapses to a certain state (eigenstate, here |0> or |1>), where the probability of collapsing to |0> is |a| 2 , and the probability of collapsing to |1> is |b| 2 , |a| 2 +|b| 2 =1, |> is the Dirac symbol.

[0104] The quantum state is generally described by a set of orthonormal eigenstates, and usually, the eigenstates are represented by binary numbers in a quantum algorithm (or quantum program). For example, a set of qubits is q0, q1, q2, representing the 0th, 1st, and 2nd qubits from high to low, and the quantum state of the set of qubits is a superposition of 8 eigenstates: |000>, |001>, |010>, |011>, |100>, |101>, |110>, and |111>, each of which corresponds to a qubit. In short, the quantum state is a superposition of eigenstates, and when the probability of other eigenstates is 0, it is in a certain eigenstate.

[0105] After the quantum computing system stops evolving, the target quantum state is processed into target state data. For example, the target quantum state is |ψ> = |00000> + b|00001> + … + λ|11111>, and the corresponding target state data can be composed of a00000, b00001, …, and λ11111.

[0106] S206: Obtain the optimal docking mode between the receptor and the ligand according to the target state data.

[0107] The target state data contains the eigenstates in the target quantum state and the state data corresponding to the complex number of the probability amplitude of the eigenstate. Each eigenstate corresponds to a state data, and a state data corresponds to a docking mode. In the embodiments of the present application, the docking mode corresponding to the state data with the maximum probability can be used as the optimal docking mode between the receptor and the ligand.

[0108] It can be seen that, in the embodiments of the present application, the coefficients of the evaluation function and the initial state data representing the initial quantum state are obtained by using the obtained first data representing the receptor and the second data representing the ligand; the construction data is generated based on the obtained coefficients of the evaluation function; the quantum bits are excited to the initial quantum state represented by the initial state data; the target quantum circuit constructed by the construction data is used to drive the multiple quantum bits in the initial quantum state to evolve, so as to obtain the target state data representing the target quantum state; and the optimal docking mode between the receptor and the ligand is obtained according to the target state data. By using the first data and the second data, the data required for quantum computing is obtained, and then the advantage of quantum computing in computing power is used to quickly determine the docking mode, thereby improving the efficiency of determining the docking mode.

[0109] In some possible embodiments of the present application, the obtaining of the coefficients of the evaluation function by using the first data and the second data can include:

[0110] The first data and the second data are used to obtain coefficients of a scoring function and coefficients of a conflict function, wherein the scoring function is a function for scoring the docking mode, and the conflict function is a function for determining whether the docking mode is reasonable.

[0111] The coefficients of the scoring function and the coefficients of the conflict function are processed based on the scoring function, the conflict function, and a relationship between the scoring function, to obtain coefficients of an evaluation function.

[0112] The evaluation function can be used to evaluate the conformation of the molecule after docking, and then determine whether the optimal docking mode is obtained. The evaluation function includes a conflict function based on group space distance judgment and a scoring function based on the binding energy between groups. The first data and the second data can be used to obtain the spatial distance of the receptor group, the spatial distance between the ligand groups, and the binding energy between the groups of the receptor and the ligand. For a molecule, a group refers to an atomic group or atomic cluster with a specific structure and function. The group is generally determined according to the chemical structure and properties of the molecule, the interaction mode, the activity and pharmacodynamic data of the molecule, etc. The group can be determined by chemical means, and then the determined group and the data corresponding to the group are pre-stored in a storage unit that can be directly or indirectly accessed by a quantum computing system. When the data is stored in the storage unit, before the docking mode of the molecule is determined, the data corresponding to the group is processed when the quantum computing system can process or be in an idle state, and the coefficients of the evaluation function are calculated. When the quantum computing system needs to obtain the coefficients of the evaluation function, the storage unit is accessed to obtain the coefficients. Of course, the quantum computing system can process the data corresponding to the group to obtain the coefficients of the calculation function and the coefficients of the conflict function, or it can also obtain the data for calculating the coefficients of the scoring function and the conflict function. The quantum computing system pre-processes the data corresponding to the group, which can reduce the time required to calculate the coefficients of the evaluation function, and further reduce the time required to determine the optimal docking mode, and improve the efficiency of determining the docking mode.

[0113] Using the first data and the second data, the groups of the receptor and the groups of the ligand can be determined, and all possible pairs can be determined based on these groups. Using the obtained spatial distance, it is determined whether the pair is reasonable, and then the coefficients of the conflict function can be determined. Based on the obtained binding energy, the pair is scored to obtain the scoring coefficients. Because the evaluation function includes the scoring function and the conflict function, the coefficients of the scoring function and the coefficients of the conflict function can be used to calculate the coefficients of the evaluation function according to the representation form of the evaluation function.

[0114] In some possible embodiments of the present application, the first data and the second data are used to obtain the coefficients of the scoring function and the coefficients of the conflict function, which can include:

[0115] obtaining a first spatial distance between groups of the receptor, a second spatial distance between groups of the ligand, and a binding energy between a group of the receptor and a group of the receptor using the first data and the second data;

[0116] determining whether a set of pairs is reasonable using the first spatial distance, the second spatial distance, and a target interaction distance, wherein a pair consists of a group in the receptor and a group in the ligand, a set of pairs includes 2 groups in the receptor and 2 groups in the ligand, and an interface mode consists of pairs;

[0117] obtaining coefficients of a conflict function based on whether a set of pairs is reasonable;

[0118] obtaining coefficients of a scoring function using the binding energy corresponding to all pairs.

[0119] The conflict function is constructed based on the spatial distance between groups of molecules, which is used to determine whether a certain conformation will tear the molecules, i.e., whether the conformation is reasonable from a physical point of view. Specifically, the spatial distance of the groups is used to determine whether the conformation is reasonable, and based on the result of whether it is reasonable, the coefficients of the conflict function are obtained. For example, the spatial distance between the groups of the ligand can be obtained first, and a matrix DP is constructed to represent the spatial distance between the groups of the ligand. If the ligand contains m groups, DP is an m*m matrix, and the i-th row and j-th column of the matrix represents the straight-line distance between group Pi and group Pj. Similarly, the spatial distance between the groups of the receptor is obtained, and a matrix DS is constructed, and the x-th row and y-th column of the matrix represents the straight-line distance between group Sx and group Sy.

[0120] The conflict function determines whether a given set of pairs, such as Pi-Sx~Pj-Sy, has a spatial distance conflict. The principle of the determination is based on the target interaction distance d. d is a fixed value, which can be directly obtained by those skilled in the art based on existing research. According to relevant chemical principles, the specific value of d is determined by the group of groups, specifically, the group type of the group of groups. Different group types may correspond to different target interaction distances, and the target interaction distances corresponding to different group types can be pre-stored in a storage unit accessible by a quantum computing system.

[0121] In an embodiment of the present application, the distance difference corresponding to a set of pairs can be calculated using the following formula:

[0122] s = |DS xy -P ij |

[0123] When s is greater than 2d, no matter where the four groups are located, Pi-Sx~Pj-Sy cannot be simultaneously paired. Only when s is less than or equal to 2d, this set of pairing modes is physically reasonable, otherwise, due to the too large distance between each other, the corresponding group pairing cannot be realized under the premise of ensuring the integrity of the molecular structure. The above is a way to determine whether the pairing of a rigid molecule is in conflict. The mutual distance DP and DS of the groups of the rigid molecule are fixed and unchangeable. For a semi-flexible molecule, the molecule can stretch or contract within a certain limit, so that the mutual distance between the groups can change within the range of ±ε, and ε is referred to as the flexibility of the molecule. For a semi-flexible molecule, it is necessary to determine whether s is within the range of d±2ε, and then determine whether a set of pairings is in conflict.

[0124] According to the above determination criterion, the coefficients of the conflict function can be directly constructed from the DP and DS matrix. It compares s and d for any one group of pairings Pi-Sx~Pj-Sy to determine whether this group of pairings is in conflict. The coefficients of the conflict function can be in the form of a matrix. The rows and columns of the matrix are the groups of the receptors and the ligands that form the pairings. For a group of pairings, if it is in conflict, the element of the matrix at the corresponding position is 1, and if it is not in conflict, the element of the matrix at the corresponding position is 0.

[0125] In the embodiments of the present application, the binding energy can be scored using a preset scoring rule to obtain a scoring coefficient.

[0126] In some possible embodiments of the present application, the coefficients of the scoring function are obtained by using the binding energy corresponding to all pairings, including:

[0127] The scoring scores of each pairing are obtained by using the binding energy corresponding to all pairings;

[0128] The correction coefficients of each group of pairings are determined by using the obtained scoring scores;

[0129] The coefficients of the scoring function are obtained based on all scoring scores and the correction coefficients.

[0130] The scoring function is divided into two parts, one is the contribution term of the independent pairing group to the total energy, and the other is the correction term of the group of two groups to the total energy. Any kind of group pairing such as Pi-Sx can be scored by weighting the binding energy based on the corresponding binding energy to obtain a scoring score. The lower the scoring score, the more stable the corresponding pairing, the greater the contribution to the docking conformation, and vice versa. The higher the score is even a positive number, the worse the contribution to the docking conformation.

[0131] Since multiple groups can be in the same chemical structure, the combination of a pair of groups can affect the combination of groups in its vicinity, the total energy score of a docking conformation is not simply the sum of the weight scores of all pairs. The exact calculation of the total score of a docking conformation involves very complex calculations, in order to simplify the calculation, the total score of the conformation is estimated by a set of pair energy correction. For a set of pairs, such as Pi-Sx~Pj-Sy, the correction value of the sum of the scoring scores of the independent pairs can be determined according to the chemical environment in which the groups are located and the position in the chemical structure. For example, if the binding energy scoring score corresponding to Pi-Sx is E1, the binding energy scoring score corresponding to Pj-Sy is E2, and the total binding energy scoring score corresponding to Pi-Sx~Pj-Sy is E3, then the correction term is ΔE=E3-(E1+E2). The specific operation result of the scoring function needs to be determined according to the group type and the related chemical principle, and the data required for calculating the coefficient of the scoring function can be pre-stored in a storage unit accessible by the quantum computing system.

[0132] The coefficient of the scoring function includes the binding energy score E corresponding to a pair and the energy correction term ΔE corresponding to a set of pairs. The coefficient of the scoring function can be in the form of a matrix, and the rows and columns of the matrix are pairs composed of groups of receptors and ligands. The diagonal elements in the coefficient of the scoring function are the scoring scores of a pair, and the non-diagonal elements are the correction coefficients of a set of pairs.

[0133] The scoring function can be the sum of the conflict function and the scoring function, and correspondingly, the relationship between the coefficient of the evaluation function, the coefficient of the scoring function and the coefficient of the conflict function can be expressed as:

[0134] QE=QS+αQC

[0135] Wherein, QE is the coefficient of the evaluation function, QS is the coefficient of the scoring function, and QC is the coefficient of the conflict function. α=max{|QS|, is the absolute value of the matrix element with the largest absolute value in the matrix QS. By setting α, the evaluation function excludes pairs with spatial distance conflicts.

[0136] In some possible embodiments of the present application, the obtaining of the initial state data characterizing the initial quantum state comprises:

[0137] From all the pairs, screening out pairs with a scoring score less than a preset value;

[0138] Based on the screened pairs, generating initial state data characterizing the initial quantum state.

[0139] The number of initial pairs is determined by the number of acceptor groups and the number of ligand groups together, if the number of acceptor groups is m and the number of ligand groups is n, then the number of initial pairs is m*n. By excluding poor pairs to reduce the size of the problem solution space, the actual considered pairs are less than m*n, thereby reducing the number of quantum bits, and further reducing the amount of quantum computing, and improving the efficiency of determining the docking mode. The number of screened pairs is the number of quantum bits, based on this data, initial state data representing a complete superposition state can be generated, for example, the number of pairs is 4, and the initial state data includes: 0000, 0001, 0010…1111, each group of data also corresponds to a same probability.

[0140] After screening by the scoring function, there are N pairs in total, and any pair such as Pi-Sx corresponds to a quantum bit x k Therefore, N quantum bits are required to determine the optimal docking mode. Quantum bits can encode all pairs, and the conflict function and the scoring function are quadratic functions of the quantum bit column vector X=(x1, x2,…, x N For any docking mode corresponding to a conformation, the evaluation function can give the evaluation score of the conformation in the form of a quadratic form: -X T · QE· X. Determining the optimal docking mode is to find the docking mode with the highest evaluation score (corresponding to the lowest total energy of the conformation). This way ultimately only depends on the chemical binding energy of a single group (corresponding to the first term in the quadratic form) and the spatial distance and chemical energy correction between two groups (corresponding to the second term in the quadratic form). Since the quadratic form function contains at most two bits of interaction, the quadratic form function is very beneficial to the current quantum computer representation, which can be applied to quantum annealing algorithms, quantum approximate optimization algorithms and various quantum chips that can run on noisy platforms.

[0141] The relationship between the coefficients of the evaluation function and the coefficients of the Hamiltonian is as follows:

[0142]

[0143]

[0144]

[0145] In the binary function, there are Substitute The Hamiltonian is obtained:

[0146]

[0147] The relationship between the coefficients of the evaluation function and the coefficients of the Hamiltonian is obtained by the derivation in the above example.

[0148] In some possible embodiments of the present application, the target quantum circuit can comprise:

[0149] a simulation circuit for simulating the Hamiltonian evolution;

[0150] an adjustment circuit for adjusting the probabilities of the quantum states evolved by the simulation circuit.

[0151] The Hamiltonian can be expanded into a sum of multiple terms, and for each term, a simulation circuit can be used to evaluate the quality of the solution corresponding to the quantum state (loss function), and the result is reflected in the phase change of the quantum state. The phase change of each quantum state is related to the size of the corresponding loss function, so it can also be called a phase separation circuit. After passing through the simulation circuit, although the quality of the solution corresponding to each quantum state is reflected in its phase, the phase cannot be directly measured, so an adjustment circuit is needed to act again. With the help of the simulation circuit, the probability of the state with higher energy can be improved, the transition of the state is realized, and the adjustment circuit can be constructed in different ways according to the situation. It should be noted that the simulation circuit contains at least one variational parameter, and the adjustment circuit also contains at least one variational parameter.

[0152] The entire target quantum circuit contains at least one simulation circuit and at least one adjustment circuit, and the simulation circuit and the adjustment circuit appear alternately. One simulation circuit and one adjustment circuit can be regarded as a layer, and one target quantum circuit can contain multiple layers, and the number of layers can be artificially given. According to the specific design, the simulation circuit of each layer contains at least one variational parameter γ, and the target adjustment circuit also contains at least one variational parameter β. These variational parameters are related to the rotation angle of the rotation gate in the circuit, and the variational parameters of each layer can be different, and the number of parameters contained in each layer can also be different. For example, for a p-layer target quantum circuit, the variational parameters of the first layer simulation circuit can be γ1=(γ11, γ12, γ13), the variational parameters of the first layer adjustment circuit can be β1=(β11, β12, β13, β14), the second layer variational simulation parameters can be γ2=(γ21, γ22), and the variational parameters of the second layer adjustment circuit can be β2=(β21, β22, β23, β24, β25, β26), and so on.

[0153] The Hamiltonian only has single-body interaction terms and two-body interaction terms. The single-body interaction term can be simulated by an RZ gate, and the two-body interaction term can be simulated by two CNOT gates and an RZ gate. The rotation angle corresponding to the RZ gate is related to the variational parameter of the simulation circuit and the coefficient of the Hamiltonian. For example, the rotation angle corresponding to the RZ gate = 2*the corresponding variational parameter*the coefficient of the corresponding Hamiltonian.

[0154] The adjustment circuit can be implemented by using an X mixer or an XY mixer. The X mixer includes an RX gate. The XY mixer can be a Hamiltonian acting on a two-dimensional space composed of two qubits, and the corresponding mathematical expression can be H M = 1X2+1Y2. The Hamiltonian can be decomposed into various unitary matrices or combinations of various quantum logic gates. Based on the pre-established rules, the adjustment circuit is obtained by using the various unitary matrices and quantum logic gates.

[0155] When the initial quantum state is evolved by the target quantum circuit for the first time, the variational parameters are initial parameter values. The initial parameter values are obtained by using various methods. When the target quantum circuit includes only one layer, the initial parameter values can be determined by using a scanning method. Specifically, a series of parameter values are obtained in the range of the obtained variational parameters with a preset step size. These parameter values are used as the parameter values in the target quantum circuit, and the initial quantum state is simulated respectively. The final state is measured, and the function value of the loss function is obtained. Then, the function values are compared, and the parameter value corresponding to the minimum function value is selected as the initial parameter value. When the target quantum circuit includes multiple layers but the number is not large, the initial parameter values can be obtained by using a random method. Specifically, some parameter values are randomly selected in the obtained parameter range, and these parameter values are used as the values of the variational parameters of the target quantum circuit to obtain the values of the corresponding loss function. Based on the values of the loss function, the initial parameter values are determined. The initial parameter values can also be the parameter values obtained by solving other combinatorial optimization problems and then fine-tuned, or they can be obtained by other methods.

[0156] When the target quantum circuit includes a large number of layers, the initial parameter values obtained by the above method can be used to obtain the initial parameter values of other layers by using a parameter determination method. The parameter determination method can be a linear interpolation method, a Fourier interpolation method, or a value randomly guessed based on the initial parameter values, etc. It should be noted that if the target quantum circuit includes more than one variational parameter, the initial parameter values of these variational parameters can be determined by using the above method respectively.

[0157] When the initial quantum state is evolved by using the target quantum circuit, it is determined whether the evolution satisfies the specified condition. If not, the value of the variational parameter in the target quantum circuit needs to be updated. Specifically, the optimizer can be used to update the variational parameter. The optimizer can optimize the variational parameter according to the value of the loss function or the energy expectation (the specific basis can be set artificially in advance). The specific process of this step is related to the classical optimizer used. Specifically, the classical optimizer can use gradient optimization method, non-gradient optimization method, machine learning method, etc. If there is more than one variational parameter, the corresponding parameter values are updated respectively. When the target quantum circuit includes more than one variational parameter, the above method can be used to update the parameter values of these variational parameters respectively. When the evolution satisfies the specified condition, the measurement result of the quantum circuit is taken as the target state data. It should be noted that the target quantum circuit used for each evolution in the present application is the target quantum circuit corresponding to the current latest variational parameter.

[0158] Referring to Figure 3 One embodiment of the present application provides a determination method of a molecular docking mode, applied to a basic computing unit in a quantum computing system, the quantum computing system further comprising a quantum computing unit, and the method comprises:

[0159] S301: obtaining first data representing a receptor and second data representing a ligand.

[0160] S302: using the first data and the second data, calculating a coefficient of an evaluation function and obtaining initial state data representing an initial quantum state, wherein the evaluation function is used to evaluate the conformation of the receptor and the ligand after pairing, and the initial state data contains the docking mode corresponding to the receptor and the ligand;

[0161] S303: based on the obtained coefficient of the evaluation function, generating construction data for constructing a target quantum circuit;

[0162] S304: sending the initial state data and the construction data to the quantum computing unit, for instructing the quantum computing unit to determine the target quantum circuit based on the construction data; exciting a quantum bit to an initial quantum state represented by the initial state data; using the target quantum circuit to drive a plurality of quantum bits in the initial quantum state to evolve, and obtaining target state data representing a target quantum state, wherein the target quantum state includes a quantum state in which the evolution of the quantum bit satisfies a specified condition;

[0163] S305: using the target state data sent by the quantum computing unit, obtaining the optimal docking mode between the receptor and the ligand.

[0164] The basic computing unit can receive the first data, the second data and the instruction indicating the determination of the docking mode input by the user. Specifically, if the basic computing unit is a client or has a client software deployed, the information input by the user can be directly received. If the basic computing unit does not have the function of the client, the basic computing unit receives the information sent by the client through the network. When the first data and the second data received by the basic computing unit are corresponding identifiers, the data required for calculating the coefficients of the evaluation function or the coefficients of the evaluation function can be obtained through the data stored by the basic computing unit, or the corresponding data can be obtained through communication with other servers.

[0165] The basic computing unit processes classical computing, and the quantum computing unit processes quantum computing. The basic computing unit sends the initial state data and the coefficients of the evaluation function to the quantum computing unit, triggers the quantum computing unit to determine the docking mode based on the received data, and uses quantum computing to determine the docking mode. When the desired docking mode is obtained, the quantum bits are measured to obtain target state data, and the target state data includes data corresponding to the determined current optimal docking mode. The target state data is sent to the basic computing unit, and the basic computing unit processes the target state data to determine the optimal docking mode.

[0166] The basic computing unit can process relatively general computing tasks, and the computation is relatively small. The basic computing unit can complete the corresponding task in a short time. The quantum computing unit can obtain target state data including docking mode corresponding data based on the target quantum circuit, using the entanglement of quantum bits and the parallelism of quantum mechanics evolution. Therefore, the basic computing unit and the quantum computing unit can cooperate with each other to quickly determine the docking mode, improve the determination efficiency, and more flexibly realize the determination of the docking mode.

[0167] In some possible implementation manners of the present application, the obtaining of the coefficients of the evaluation function based on the first data and the second data comprises:

[0168] The coefficients of the scoring function and the coefficients of the conflict function are obtained based on the first data and the second data, wherein the scoring function is a function for scoring the docking mode, and the conflict function is a function for determining whether the docking mode is reasonable.

[0169] The coefficients of the scoring function and the coefficients of the conflict function are processed based on the scoring function, the conflict function and the relationship between the scoring function, to obtain the coefficients of the evaluation function.

[0170] In some possible implementation manners of the present application, the obtaining of the coefficients of the scoring function and the coefficients of the conflict function based on the first data and the second data comprises:

[0171] obtaining a first spatial distance between groups of the receptor, a second spatial distance between groups of the ligand, and a binding energy between a group of the receptor and a group of the receptor by using the first data and the second data;

[0172] determining whether a set of pairs is reasonable by using the first spatial distance, the second spatial distance, and a target interaction distance, wherein a pair consists of a group in the receptor and a group in the ligand, a set of pairs includes 2 groups in the receptor and 2 groups in the ligand, and a docking mode consists of pairs;

[0173] obtaining a coefficient of a conflict function based on whether a set of pairs is reasonable;

[0174] obtaining a coefficient of a scoring function by using the binding energy corresponding to all pairs.

[0175] In some possible implementation manners of the present application, the obtaining a coefficient of a scoring function by using the binding energy corresponding to all pairs includes:

[0176] obtaining a scoring score of each pair by using the binding energy corresponding to all pairs;

[0177] determining a correction coefficient of each set of pairs by using the obtained scoring score;

[0178] obtaining a coefficient of a scoring function based on all scoring scores and the correction coefficient.

[0179] In some possible implementation manners of the present application, the target interaction distance is determined according to a group type;

[0180] the coefficient of the scoring function and the coefficient of the conflict function and the coefficient of the evaluation function are in a matrix form;

[0181] a diagonal element in the coefficient of the scoring function is a scoring score, and a non-diagonal element is a correction coefficient;

[0182] QE = QS + aQC

[0183] wherein QE is the coefficient of the evaluation function, QS is the coefficient of the scoring function, QC is the coefficient of the conflict function, and a = max{|QS|}.

[0184] In some possible implementation manners of the present application, the initial state data is obtained by:

[0185] filtering, from all pairs, pairs with a scoring score less than a preset value;

[0186] generating initial state data representing an initial quantum state based on the filtered pairs.

[0187] In some possible embodiments of the present application, after the quantum computing unit evolves once using the target quantum circuit, the quantum computing unit sends the obtained relevant data to the basic computing unit. The basic computing unit determines whether the specified condition is met. If the specified condition is met, the basic computing unit determines the optimal docking mode based on the target state data. If the new evolution needs to continue, the basic computing unit updates the parameters based on the relevant data, and transmits the updated variational parameters to the quantum computing unit. The quantum computing unit evolves again the multiple quantum bits in the initial quantum state based on the new variational parameters using the target quantum circuit, and then sends the relevant data obtained after the evolution to the quantum computing unit.

[0188] Referring to Figure 4 An embodiment of the present application provides a determination method of a molecular docking mode, which is applied to a quantum computing unit in a quantum computing system. The quantum computing system further includes a basic computing unit. The method includes the following steps.

[0189] S401: obtaining initial state data and construction data sent by the basic computing unit, wherein the initial state data contains a docking mode corresponding to the receptor and the ligand, the construction data is generated based on coefficients of an evaluation function, the evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the coefficients of the evaluation function are obtained by using first data representing the receptor and second data representing the ligand;

[0190] S402: determining the target quantum circuit based on the construction data;

[0191] S403: exciting quantum bits to an initial quantum state represented by the initial state data;

[0192] S404: evolving multiple quantum bits in the initial quantum state by using the target quantum circuit to obtain target state data representing a target quantum state, wherein the target quantum state includes a quantum state in which the evolution of the quantum bits meets a specified condition;

[0193] S405: sending the target state data to the basic computing unit, so that the basic computing unit obtains an optimal docking mode between the receptor and the ligand according to the target state data.

[0194] In some possible embodiments of the present application, the target quantum circuit can include:

[0195] a simulation circuit for simulating evolution of the Hamiltonian;

[0196] an adjustment circuit for adjusting a probability corresponding to a quantum state evolved by the simulation circuit.

[0197] The basic computing unit can process relatively common computing tasks with relatively small amount of calculation, and the basic computing unit can complete the corresponding tasks in a relatively short time. The quantum computing unit can obtain target state data containing the docking mode corresponding data based on the target quantum circuit, the entanglement of qubits, and the parallelism of quantum mechanics evolution. Therefore, the basic computing unit and the quantum computing unit can cooperate with each other to quickly complete the determination of the docking mode, improve the determination efficiency, and more flexibly realize the determination of the docking mode.

[0198] Referring to Figure 5 An embodiment of the present application further provides a determination device of a molecular docking mode, which is applied to a quantum computing system and comprises the following:

[0199] A first obtaining module is configured to obtain first data representing a receptor and second data representing a ligand;

[0200] A second obtaining module is configured to obtain coefficients of an evaluation function and initial state data representing an initial quantum state by using the first data and the second data, wherein the evaluation function is used to evaluate a docking mode corresponding to the receptor and the ligand, and the initial state data contains the docking mode.

[0201] A generating module is configured to generate construction data based on the obtained coefficients of the evaluation function, wherein the construction data comprises data required for constructing a target quantum circuit.

[0202] An exciting module is configured to excite qubits to the initial quantum state represented by the initial state data.

[0203] An evolution module is configured to drive a plurality of qubits in the initial quantum state to evolve by using the target quantum circuit constructed based on the construction data, so as to obtain target state data representing a target quantum state.

[0204] A third obtaining module is configured to obtain an optimal docking mode between the receptor and the ligand according to the target state data.

[0205] Referring to Figure 6 An embodiment of the present application further provides a determination device of a molecular docking mode, which is applied to a basic computing unit in a quantum computing system and comprises the following:

[0206] A first obtaining module is configured to obtain first data representing a receptor and second data representing a ligand;

[0207] a second obtaining module, configured to obtain coefficients of an evaluation function and initial state data representing an initial quantum state by using the first data and the second data, wherein the evaluation function is used to evaluate a docking mode corresponding to the receptor and the ligand, and the initial state data comprises the docking mode;

[0208] a generating module, configured to generate construction data based on the obtained coefficients of the evaluation function, wherein the construction data comprises data required for constructing a target quantum circuit;

[0209] a sending module, configured to send the initial state data and the construction data to the quantum computing unit, so that the quantum computing unit determines the target quantum circuit based on the construction data, excites a quantum bit to an initial quantum state represented by the initial state data, and drives a plurality of quantum bits in the initial quantum state to evolve by using the target quantum circuit, to obtain target state data representing a target quantum state, wherein the target quantum state comprises a quantum state in which evolution of the quantum bits satisfies a specified condition;

[0210] a third obtaining module, configured to obtain an optimal docking mode between the receptor and the ligand according to the target state data.

[0211] Please refer to Figure 7 An embodiment of the present application further provides a determination apparatus of a molecular docking mode, which is applied to a quantum computing unit in a quantum computing system, and comprises:

[0212] a fourth obtaining module, configured to obtain initial state data and construction data sent by the basic computing unit, wherein the initial state data comprises a docking mode corresponding to the receptor and the ligand, the construction data is generated based on coefficients of an evaluation function, the evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the coefficients of the evaluation function are obtained by using first data representing the receptor and second data representing the ligand;

[0213] a determining module, configured to determine the target quantum circuit based on the construction data;

[0214] an exciting module, configured to excite a quantum bit to an initial quantum state represented by the initial state data;

[0215] an evolving module, configured to drive a plurality of quantum bits in the initial quantum state to evolve by using the target quantum circuit, to obtain target state data representing a target quantum state, wherein the target quantum state comprises a quantum state in which evolution of the quantum bits satisfies a specified condition;

[0216] The sending module is configured to send the target state data to the basic computing unit, so that the basic computing unit obtains an optimal docking mode between the receptor and the ligand according to the target state data.

[0217] The specific functions and effects of the determination apparatus for the docking mode of molecules can be explained in reference to other embodiments of the present application, and will not be repeated here. Each module in the determination apparatus for the docking mode of molecules can be implemented by software, hardware, or a combination thereof. The modules can be embedded in or independent of a processor in a computer device in hardware form, or stored in a memory in a computer device in software form, so as to be called and executed by a processor to perform operations corresponding to each module.

[0218] The present application also provides a computer device including a memory and a processor, wherein the memory stores a computer program, and the processor implements the determination method for the docking mode of molecules in any of the embodiments when executing the computer program. The computer device can be a classical computer. The computer device can also be a quantum computer.

[0219] The present application also provides a computer-readable storage medium storing a computer program, wherein the computer program is executed by a computer to make the computer execute the determination method for the docking mode of molecules in any of the embodiments.

[0220] The present application also provides a computer program product including instructions, wherein the instructions are executed by a computer to make the computer execute the determination method for the docking mode of molecules in any of the embodiments.

[0221] It can be understood that the specific examples in the present application are only to help those skilled in the art better understand the embodiments of the present application, and not to limit the scope of the present application.

[0222] It can be understood that the various embodiments described in the present application can be implemented alone or in combination, and the embodiments of the present application do not limit this.

[0223] It can be understood that the processor of the embodiments of the present application can be an integrated circuit chip with processing capability. In the implementation process, each step of the method embodiments described above can be completed by integrated logic circuits in hardware or instructions in software form in the processor. The processor described above can be a general processor, a digital signal processor (DSP), an application specific integrated circuit (ASIC), a field programmable gate array (FPGA) or other programmable logic devices, discrete gates or transistor logic devices, discrete hardware components. Each method, step and logic block diagram disclosed in the embodiments of the present application can be implemented or executed. The general processor can be a microprocessor or the processor can also be any conventional processor. The steps of the method disclosed in combination with the embodiments of the present application can be directly embodied as a hardware code processor for execution, or a combination of hardware and software modules in the code processor for execution. The software module can be located in a random access memory, a flash memory, a read only memory, a programmable read only memory or an electrically erasable programmable memory, a register or other mature storage medium in the art. The storage medium is located in the memory, and the processor reads the information in the memory, and combines the hardware to complete the steps of the above method.

[0224] It can be understood that the memory in the embodiments of the present application can be a volatile memory or a non-volatile memory, or can include both volatile and non-volatile memories. Among them, the non-volatile memory can be a read only memory (ROM), a programmable read only memory (PROM), an erasable programmable read only memory (EPROM), an electrically erasable programmable read only memory (EEPROM) or a flash memory. The volatile memory can be a random access memory (RAM). It should be noted that the memory of the system and method described herein is intended to include but not limited to these and any other suitable type of memory.

[0225] Those of ordinary skill in the art can realize that the units and algorithm steps of each example described in combination with the embodiments disclosed herein can be realized in electronic hardware or a combination of computer software and electronic hardware. Whether the functions are executed in hardware or software depends on the specific application and design constraints of the technical solution. Those skilled in the art can use different methods to implement the described functions for each specific application, but such implementation should not be considered beyond the scope of the present application.

[0226] Those skilled in the art can clearly understand that, for the convenience and brevity of description, the specific working processes of the system, device and unit described above can refer to the corresponding processes in the foregoing method embodiments, and will not be described here.

[0227] The functions described above, if implemented in the form of software function units and sold or used as independent products, can be stored in a computer readable storage medium. Based on such understanding, the technical solutions of the present application essentially or the parts of the prior art that make contributions or the parts of the technical solutions can be embodied in the form of a software product, and the computer software product is stored in a storage medium, includes a plurality of instructions to make a computer device (which can be a personal computer, a server, or a network device, etc.) execute all or part of the steps of the methods described in the various embodiments of the present application. The foregoing storage medium includes: a U disk, a mobile hard disk, a read-only memory (ROM), a random access memory (RAM), a magnetic disk or an optical disk, and various media that can store program codes.

[0228] The above is only a specific implementation of the present application, but the protection scope of the present application is not limited thereto, any person skilled in the art can easily think of changes or replacements within the technical scope disclosed in the present application, which should be covered within the protection scope of the present application. Therefore, the protection scope of the present application should be subject to the protection scope of the claims.

Claims

1. A method for determining molecular docking modes, characterized in that, Applied to quantum computing systems, the method includes: Obtain first data to characterize the receptor and second data to characterize the ligand; Using the first data and the second data, the coefficients of the evaluation function and the initial state data characterizing the initial quantum state are obtained, wherein the evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the initial state data includes the docking mode; Based on the coefficients of the obtained evaluation function, construction data is generated, wherein the construction data includes the data required to construct the target quantum circuit; Excite the qubit to the initial quantum state characterized by the initial state data; The target quantum circuit constructed using the constructed data drives the evolution of multiple qubits in the initial quantum state to obtain target state data characterizing the target quantum state; Based on the target state data, the optimal docking mode between the receptor and the ligand is obtained; The step of obtaining the coefficients of the evaluation function using the first data and the second data includes: Using the first data and the second data, the coefficients of the scoring function and the conflict function are obtained, wherein the scoring function is a function for scoring the docking method, and the conflict function is a function for determining whether the docking method is reasonable; Based on the relationship between the scoring function, the conflict function, and the evaluation function, the coefficients of the scoring function and the conflict function are processed to obtain the coefficients of the evaluation function.

2. The method according to claim 1, characterized in that, The step of obtaining the coefficients of the scoring function and the conflict function using the first data and the second data includes: Using the first data and the second data, the first spatial distance between the groups of the receptor, the second spatial distance between the groups of the ligand, and the binding energy between the groups of the receptor and the groups of the ligand are obtained; Using the first spatial distance, the second spatial distance, and the target action distance, it is determined whether a pairing is reasonable. A pairing consists of one group in the receptor and one group in the ligand. A pairing includes two groups in the receptor and two groups in the ligand. A docking method consists of pairings. Based on whether the pairing of all groups is reasonable, the coefficients of the conflict function are obtained; The coefficients of the scoring function are obtained by using the binding energies of all pairings.

3. The method according to claim 2, characterized in that, The process of obtaining the coefficients of the scoring function using the binding energies corresponding to all pairings includes: By utilizing the binding energy corresponding to all pairings, a score is obtained for each pairing; Using the obtained scores, determine the correction coefficient for each pairing; Based on all the scores and the correction coefficients, the coefficients of the scoring function are obtained.

4. The method according to claim 3, characterized in that, The target effective distance is determined based on the type of functional group; The coefficients of the scoring function, the conflict function, and the evaluation function are in matrix form; The diagonal elements in the coefficients of the scoring function are the scoring scores, and the off-diagonal elements are the correction coefficients. in, The coefficients of the evaluation function are... The coefficients of the scoring function are... The coefficients of the conflict function are... .

5. The method according to claim 3, characterized in that, The initial state data was obtained in the following way: Filter out the pairs whose scores are lower than the preset value from all the pairs; Based on the selected pairings, initial state data characterizing the initial quantum state is generated.

6. A method for determining molecular docking mode, characterized in that, A basic computing unit applied in a quantum computing system, the quantum computing system further including a quantum computing unit, the method comprising: Obtain first data to characterize the receptor and second data to characterize the ligand; Using the first data and the second data, the coefficients of the evaluation function and the initial state data characterizing the initial quantum state are obtained, wherein the evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the initial state data includes the docking mode; Based on the coefficients of the obtained evaluation function, construction data for building the target quantum circuit is generated; The initial state data and the construction data are sent to the quantum computing unit to instruct the quantum computing unit to determine the target quantum circuit based on the construction data; to excite the qubits to the initial quantum state represented by the initial state data; and to drive the multiple qubits in the initial quantum state to evolve using the target quantum circuit to obtain target state data characterizing the target quantum state, wherein the target quantum state includes the quantum state in which the evolution of the qubits satisfies specified conditions. Using the target state data sent by the quantum computing unit, the optimal docking mode between the receptor and the ligand is obtained; The step of obtaining the coefficients of the evaluation function using the first data and the second data includes: Using the first data and the second data, the coefficients of the scoring function and the conflict function are obtained, wherein the scoring function is a function for scoring the docking method, and the conflict function is a function for determining whether the docking method is reasonable; Based on the relationship between the scoring function, the conflict function, and the evaluation function, the coefficients of the scoring function and the conflict function are processed to obtain the coefficients of the evaluation function.

7. A method for determining molecular docking mode, characterized in that, A quantum computing unit applied in a quantum computing system, the quantum computing system further including a basic computing unit, the method comprising: The process involves obtaining initial state data and construction data sent by the basic computing unit. The initial state data includes docking methods corresponding to the receptor and ligand. The construction data is generated based on the coefficients of an evaluation function, which evaluates the docking methods corresponding to the receptor and ligand. The coefficients of the evaluation function are obtained using first data characterizing the receptor and second data characterizing the ligand. Obtaining the coefficients of the evaluation function using the first and second data includes: obtaining the coefficients of a scoring function and a conflict function using the first and second data, where the scoring function is a function that scores the docking methods, and the conflict function is a function that determines whether the docking method is reasonable; and processing the coefficients of the scoring function and the conflict function based on the relationship between the scoring function, the conflict function, and the evaluation function to obtain the coefficients of the evaluation function. Based on the constructed data, the target quantum circuit is determined; Excite the qubit to the initial quantum state characterized by the initial state data; Using the target quantum circuit, multiple qubits in the initial quantum state are driven to evolve to obtain target state data characterizing the target quantum state, wherein the target quantum state includes the quantum state in which the evolution of the qubits satisfies specified conditions; The target state data is sent to the basic computing unit so that the basic computing unit can obtain the optimal docking mode between the receptor and the ligand based on the target state data.

8. A device for determining molecular docking methods, characterized in that, The device, used in quantum computing systems, includes: The first acquisition module is used to acquire first data characterizing the receptor and second data characterizing the ligand; The second acquisition module is used to obtain the coefficients of an evaluation function and initial state data characterizing the initial quantum state using the first data and the second data. The evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the initial state data includes the docking mode. Obtaining the coefficients of the evaluation function using the first data and the second data includes: obtaining the coefficients of a scoring function and a conflict function using the first data and the second data, where the scoring function is a function that scores the docking mode, and the conflict function is a function that determines whether the docking mode is reasonable; and processing the coefficients of the scoring function and the conflict function based on the relationship between the scoring function, the conflict function, and the evaluation function to obtain the coefficients of the evaluation function. A generation module is used to generate construction data based on the coefficients of the obtained evaluation function, wherein the construction data includes the data required to construct the target quantum circuit; An excitation module is used to excite the qubits to the initial quantum state represented by the initial state data; An evolution module is used to drive the evolution of multiple qubits in the initial quantum state using the constructed data to the target quantum circuit, thereby obtaining target state data characterizing the target quantum state. The third acquisition module is used to obtain the optimal docking mode between the receptor and the ligand based on the target state data.

9. A device for determining molecular docking mode, characterized in that, The device, which is a fundamental computing unit used in quantum computing systems, includes: The first acquisition module is used to acquire first data characterizing the receptor and second data characterizing the ligand; The second acquisition module is used to obtain the coefficients of an evaluation function and initial state data characterizing the initial quantum state using the first data and the second data. The evaluation function is used to evaluate the docking mode corresponding to the receptor and the ligand, and the initial state data includes the docking mode. Obtaining the coefficients of the evaluation function using the first data and the second data includes: obtaining the coefficients of a scoring function and a conflict function using the first data and the second data, where the scoring function is a function that scores the docking mode, and the conflict function is a function that determines whether the docking mode is reasonable; and processing the coefficients of the scoring function and the conflict function based on the relationship between the scoring function, the conflict function, and the evaluation function to obtain the coefficients of the evaluation function. A generation module is used to generate construction data based on the coefficients of the obtained evaluation function, wherein the construction data includes the data required to construct the target quantum circuit; A sending module is configured to send the initial state data and the construction data to a quantum computing unit, and to instruct the quantum computing unit to determine the target quantum circuit based on the construction data; to excite the qubits to the initial quantum state represented by the initial state data; and to drive the multiple qubits in the initial quantum state to evolve using the target quantum circuit to obtain target state data characterizing the target quantum state, wherein the target quantum state includes the quantum state in which the evolution of the qubits satisfies specified conditions; The third acquisition module is used to obtain the optimal docking mode between the receptor and the ligand based on the target state data.

10. A device for determining molecular docking methods, characterized in that, A quantum computing unit applied in a quantum computing system, the device comprising: The fourth acquisition module is used to acquire initial state data and construction data sent by the basic computing unit. The initial state data includes the docking methods corresponding to the receptor and ligand. The construction data is generated based on the coefficients of an evaluation function, which evaluates the docking methods corresponding to the receptor and ligand. Using first data characterizing the receptor and second data characterizing the ligand, the coefficients of a scoring function and a conflict function are obtained. The scoring function scores the docking methods, and the conflict function determines whether the docking methods are reasonable. Based on the relationship between the scoring function, the conflict function, and the evaluation function, the coefficients of the scoring function and the conflict function are processed to obtain the coefficients of the evaluation function. A determination module is used to determine the target quantum circuit based on the constructed data; An excitation module is used to excite the qubits to the initial quantum state represented by the initial state data; An evolution module is used to drive multiple qubits in the initial quantum state to evolve using the target quantum circuit to obtain target state data characterizing the target quantum state, wherein the target quantum state includes the quantum state in which the evolution of the qubits satisfies specified conditions; The sending module is used to send the target state data to the basic computing unit so that the basic computing unit can obtain the optimal docking mode between the receptor and the ligand based on the target state data.

11. A computer device comprising a memory and a processor, wherein the memory stores a computer program, characterized in that, When the processor executes the computer program, it implements the method of any one of claims 1 to 7.

12. A computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by a processor, it implements the method of any one of claims 1 to 7.

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