SAM type molecular library construction method and device, electronic equipment, storage medium and product

Abstract

The invention discloses a construction method and device of an SAM type molecule library, electronic equipment, a storage medium and a product, SAM type molecules comprise parent fragments, intermediate fragments and tail fragments, and the method comprises the following steps: obtaining the intermediate fragments, and constructing an intermediate molecule library based on the intermediate fragments; based on the intermediate fragment, determining a first site for connecting a parent fragment and a second site for connecting a tail fragment of the intermediate fragment; splicing and combining the parent fragment, the intermediate fragment and the tail fragment to obtain a plurality of first SAM molecules; a primary molecular library is obtained based on a plurality of first SAM-class molecules. In the implementation process of the construction method provided by the embodiment of the invention, the whole process is low in artificial participation degree, high in splicing efficiency and more in splicing combination types, site omission of artificial splicing is reduced, a large number of SAM molecules can be obtained, the cost of obtaining a plurality of SAM molecules is reduced, and the convenience of knowing the basic attributes of the SAM molecules in the primary molecule library is improved.

Description

Technical Field

[0001] This application relates to the field of SAM-type molecular technology, and in particular to a method, apparatus, electronic device, storage medium and product for constructing a SAM-type molecular library. Background Technology

[0002] SAM-type organic molecules refer to a class of organic molecules that can form self-assembled monolayers in perovskite solar cells. They possess active groups and spontaneously assemble into ordered monolayers on solid surfaces. SAM-type organic molecules typically have end groups capable of forming strong chemical bonds with the substrate or forming ordered structures. SAM-type organic molecules exhibit good ordering, and the assembled monolayers have a uniform thickness at the molecular level. By altering the tail groups of SAM-type organic molecules, the properties of SAMs can be specifically tuned.

[0003] Among related technologies, SAM-type molecular libraries mainly design molecules based on expert knowledge and experience, and rely on molecular simulation software, such as Materials Visualizer, when building molecular structure models, which is relatively inefficient. Summary of the Invention

[0004] This application provides a method for constructing a SAM-type molecular library, enabling the rapid batch acquisition of SAM-type molecules. The entire process involves low human intervention, allows for a wide variety of SAM-type molecule splicing combinations, and boasts high splicing efficiency, reducing the risk of site omissions during manual splicing. This application also provides devices, electronic equipment, storage media, and products capable of achieving the aforementioned effects.

[0005] Firstly, this application provides a method for constructing a SAM-type molecular library, wherein the SAM-type molecules include a parent fragment, an intermediate fragment, and a tail fragment, comprising:

[0006] Obtain intermediate fragments and construct an intermediate molecule library based on the intermediate fragments;

[0007] Based on the intermediate fragment, a first site for connection to the parent fragment and a second site for connection to the tail fragment are determined.

[0008] Based on the intermediate splicing site, the first site and the second site, the parent fragment, the intermediate fragment and the tail fragment are spliced ​​and combined to obtain multiple first SAM class molecules;

[0009] Based on multiple first-SAM class molecules, a primary molecular library was obtained, which includes spatial structure files used to describe multiple first-SAM class molecules.

[0010] In this embodiment, based on the intermediate fragment, a first site for connecting with the parent fragment and a second site for connecting with the tail fragment are determined. These, along with the intermediate splicing site, are then spliced ​​together with the parent fragment, intermediate fragment, and tail fragment to obtain multiple first SAM-type molecules. The entire process involves low human intervention, high splicing efficiency, and a wide variety of splicing combinations. This reduces the risk of missing sites during manual splicing, resulting in a larger number of SAM-type molecules and lowering the cost of obtaining multiple SAM-type molecules. Describing the spatial structure files of SAM-type molecules in the primary molecular library provides multi-fundamental information about the SAM-type molecules, facilitating a three-dimensional representation of them and improving the ease of understanding the basic properties of SAM-type molecules in the primary molecular library.

[0011] According to one embodiment of this application, constructing an intermediate molecular library based on intermediate fragments includes:

[0012] Based on the intermediate fragment, a first molecular library including the first molecular fragment and a second molecular library including the second molecular fragment were constructed.

[0013] Determine the spliceable sites of the first molecular fragment;

[0014] High-throughput splicing and combination based on splicable sites and second molecular fragments yields multiple intermediate fragments;

[0015] An intermediate molecular library was constructed based on multiple intermediate fragments and a first molecular library.

[0016] According to one embodiment of this application, determining the spliceable site of the first molecular fragment includes:

[0017] Identify the substituted atoms and / or groups of the first molecular fragment;

[0018] Determine the splicing sites based on the substituted atoms and / or groups.

[0019] According to one embodiment of this application, after constructing an intermediate molecular library based on a plurality of the intermediate fragments and the first molecular library, the method further includes:

[0020] Using the obtained intermediate molecular library as the first molecular library, return to determine the splicing sites of the first molecular fragment until the preset number of cycles is reached.

[0021] According to one embodiment of this application, determining a first site for connection to the parent fragment and a second site for connection to the tail fragment based on the intermediate fragment includes:

[0022] Based on multiple intermediate fragments, a script file for each intermediate fragment is obtained. The script file includes a graph structure data file that describes the multiple intermediate fragments.

[0023] Construct an adjacency distance matrix using atoms of intermediate fragments in the script file as nodes and keys of intermediate fragments in the script file as edges;

[0024] Based on the adjacency distance matrix and the nodes of the intermediate fragment, a first site for connecting the parent fragment and a second site for connecting with the tail fragment are obtained.

[0025] According to one embodiment of this application, based on the adjacency distance matrix and the nodes of the intermediate segment, a first site for connecting to the parent segment and a second site for connecting to the tail segment are obtained, including:

[0026] Based on the adjacency distance matrix and the nodes of the intermediate fragment, the atomic node pairs with the farthest topological distance are obtained;

[0027] Based on the atomic node pairs, the first site for connecting the parent segment and the second site for connecting with the tail segment are obtained.

[0028] According to an embodiment of one aspect of this application, the parent segment includes a head base splicing site for connection with a head base segment; the method further includes:

[0029] Construct a head-based molecular library containing head-based fragments;

[0030] The method involves splicing and combining the parent fragment, the intermediate fragment, and the tail fragment based on the intermediate splicing site, the first site, and the second site to obtain multiple first SAM-type molecules, including:

[0031] Based on the intermediate splicing site, the head base splicing site, the first site, and the second site, the parent fragment, the head base fragment, the intermediate fragment, and the tail base fragment are spliced ​​and combined to obtain multiple first SAM-type molecules.

[0032] According to one embodiment of this application, based on the intermediate splicing site, the first site, and the second site, the parent fragment, the intermediate fragment, and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules, including:

[0033] Based on the second site, the intermediate fragment and the tail fragment are spliced ​​together to obtain the first binding molecule fragment;

[0034] Based on the first site and intermediate splicing sites, the parent fragment, the first binding molecule fragment, and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules.

[0035] According to one embodiment of this application, based on the intermediate splicing site, the first site, and the second site, the parent fragment, the intermediate fragment, and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules, including:

[0036] Based on the first site and the intermediate splicing site, the parent fragment and the intermediate fragment are spliced ​​together to obtain the second binding molecule fragment;

[0037] Based on the second site, the second binding molecular fragment and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules.

[0038] According to one embodiment of this application, after obtaining a primary molecular library based on multiple first SAM class molecules, the method further includes:

[0039] Based on a primary molecular library, the structures of molecules are screened under preset conditions to obtain multiple target SAM-type molecules;

[0040] A library of SAM-type molecules was constructed based on multiple target SAM-type molecules.

[0041] According to one embodiment of this application, multiple target SAM-type molecules are obtained by screening a primary molecular library under preset conditions, including:

[0042] Based on the B3LYP density functional and the 6-31g** basis set, chemical calculations were performed on the spatial structure of SAM-class molecules in the primary molecular library to obtain the corresponding energy values ​​of SAM-class molecules.

[0043] By screening the energy values ​​corresponding to SAM-class molecules, target molecules that meet the threshold range of molecular energy are selected from the primary molecular library, resulting in multiple target SAM-class molecules.

[0044] Secondly, embodiments of this application provide an apparatus for constructing a SAM-type molecular library, comprising:

[0045] The generation module is used to obtain intermediate fragments and construct an intermediate molecule library based on the intermediate fragments;

[0046] The determination module is used to determine, based on the intermediate fragment, a first site for connection to the parent fragment and a second site for connection to the tail fragment;

[0047] The splicing module is used to splice and combine the parent fragment, intermediate fragment and tail fragment based on the intermediate splicing site, the first site and the second site to obtain multiple first SAM class molecules;

[0048] The library building module is used to obtain a primary molecular library based on multiple first-SAM class molecules. The primary molecular library includes spatial structure files that describe multiple first-SAM class molecules.

[0049] Thirdly, an electronic device, the device comprising: a processor and a memory storing computer program instructions;

[0050] When the processor executes the computer program instructions, it implements the method for constructing the SAM-type molecular library of the first aspect.

[0051] Fourthly, embodiments of this application provide a computer-readable storage medium on which a program or instructions are stored, and when the program or instructions are executed by a processor, the method for constructing a SAM-type molecular library of the first aspect is implemented.

[0052] Fifthly, embodiments of this application provide a computer program product stored in a storage medium, which, when executed by at least one processor, performs the method for constructing a SAM-type molecular library according to the first aspect.

[0053] The above description is only an overview of the technical solution of this application. In order to better understand the technical means of this application and to implement it in accordance with the contents of the specification, and to make the above and other objects, features and advantages of this application more obvious and understandable, the following are specific embodiments of this application. Attached Figure Description

[0054] The features, advantages, and technical effects of exemplary embodiments of this application will now be described with reference to the accompanying drawings.

[0055] Figure 1 A flowchart illustrating a method for constructing a SAM-type molecular library according to an embodiment of this application is shown.

[0056] Figure 2 A flowchart illustrating a method for constructing an intermediate molecular library according to an embodiment of this application is shown.

[0057] Figure 3 A schematic diagram of the splicing of intermediate fragments provided in an embodiment of this application is shown;

[0058] Figure 4 This paper illustrates a schematic diagram of the types of intermediate fragments provided in an embodiment of this application.

[0059] Figure 5 A schematic diagram illustrating the types of header fragments provided in embodiments of this application is shown;

[0060] Figure 6 A schematic diagram of the splicing of SAM-type molecules provided in an embodiment of this application is shown;

[0061] Figure 7 A schematic diagram of the apparatus for constructing SAM-type molecular libraries provided in an embodiment of this application is shown;

[0062] Figure 8 A schematic diagram of an embodiment of the electronic device provided in this application is shown. Detailed Implementation

[0063] To make the objectives, technical solutions, and advantages of the embodiments of this application clearer, the technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this application, not all embodiments. Based on the embodiments of this application, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this application.

[0064] Unless otherwise defined, all technical and scientific terms used in this application have the same meaning as commonly understood by one of ordinary skill in the art to which this application pertains; the terminology used in the description of this application is for the purpose of describing particular embodiments only and is not intended to limit the application; the terms "comprising" and "having," and any variations thereof, in the description, claims, and accompanying drawings of this application are intended to cover non-exclusive inclusion. The terms "first," "second," etc., in the description, claims, or accompanying drawings of this application are used to distinguish different objects, not to describe a specific order or hierarchy.

[0065] As mentioned in the background section, most existing SAM-type molecular designs are based on the experience and chemical intuition of experimenters, obtaining new materials through trial and error. This method consumes a lot of human and material resources and is inefficient.

[0066] Based on this, this application utilizes high-throughput computer simulation methods to generate a large number of SAM-type molecules from theoretical calculations, and initially and rapidly screens out potential candidate materials, creating a SAM-type molecule library for subsequent use.

[0067] Figure 1 This is a flowchart illustrating a method for constructing a SAM-type molecular library according to an embodiment of this application. The SAM-type molecules include a parent fragment, an intermediate fragment, and a tail fragment, such as... Figure 1 As shown, the method includes steps 101-104, wherein:

[0068] It is understood that the parent fragment may include carbazole, benzo[a]carbazole, and dibenzo[a]carbazole groups, etc. The intermediate splicing sites connecting to the intermediate fragments have been shown in the parent fragment. For example... Figure 2As shown, R2 represents the intermediate fragment. R1 can be a head group fragment with typical SAM-like molecule characteristics, such as methyl, methoxy, and halogen groups. The parent library can be constructed using known parent fragments from existing literature. Furthermore, relevant search and capture commands can be designed to capture subsequently updated parent fragments and construct new parent libraries.

[0069] It is understandable that the tail-like fragments can be oxyacid functional groups such as carboxyl, phosphate, and sulfonic acid groups. When using this type of SAM molecule, the presence of the tail-like fragment allows for better binding with metal oxides, thus achieving self-assembly. Tail-like molecular libraries can be constructed using known parent fragments from existing literature. Furthermore, relevant search and capture commands can be designed to capture subsequently updated parent fragments and construct new parent molecular libraries.

[0070] Step 101: Obtain intermediate fragments and construct an intermediate molecular library based on the intermediate fragments.

[0071] It is understandable that the initial molecular fragment of an intermediate can be a molecule such as methane, ethylene, benzene rings, or thiophene, in which hydrogen atoms can be substituted to form an intermediate fragment. An intermediate fragment can also be any combination or splicing of these molecular fragments. An intermediate fragment can be connected to a tail-type fragment and / or a parent fragment. Understanding the spatial atomic structure of an intermediate fragment allows us to determine its energy value.

[0072] Step 102: Based on the intermediate fragment, determine the first site of the intermediate fragment for connection with the parent fragment and the second site for connection with the tail fragment.

[0073] It can be understood that the connection sites between the intermediate fragment and the tail fragment, and between the intermediate fragment and the parent fragment, are uncertain in the initial stage and need to be determined through calculations using the method of this application. For example, based on the sites of substituted hydrogen atoms in the intermediate fragment, the first site for connection to the parent fragment and the second site for connection to the tail fragment can be determined, facilitating the subsequent connection of the intermediate fragment to the parent fragment and the tail fragment, respectively.

[0074] Step 103: Based on the intermediate splicing site, the first site and the second site, the parent fragment, the intermediate fragment and the tail fragment are spliced ​​and combined to obtain multiple first SAM class molecules.

[0075] In this step, multiple molecules are generated in batches based on the parent fragment, intermediate fragment, and tail fragment, as well as the corresponding splicing sites. These molecules are SAM-type molecules included in the potential SAM-type molecule library.

[0076] Step 104: Based on multiple first SAM class molecules, obtain a primary molecular library, which includes spatial structure files used to describe multiple first SAM class molecules.

[0077] In this step, the primary molecular library can be a file containing the three-dimensional spatial structure of the first SAM class molecules. This library provides a three-dimensional understanding of relevant information about the first SAM class molecules, such as atomic positions, interatomic spacing, and the types and numbers of atoms. By calling this molecular library, various easily processed data files can be obtained, such as an Excel file containing the types and numbers of atoms for each first SAM class molecule. Each molecule corresponds to a molecular structure file. The molecular structure file describes the structure of the molecule; for example, the information in the spatial structure file includes the types of atoms, atomic coordinates, bonding relationships between atoms, etc., that record the molecular characteristics.

[0078] It should be noted that "molecule" can refer to SAM-type molecules with atomic spatial relationships. As needed, this spatial structure file can be converted to extract information such as the types of atoms in the molecules.

[0079] In this embodiment, based on the intermediate fragment, a first site for connecting with the parent fragment and a second site for connecting with the tail fragment are determined. These, along with the intermediate splicing site, are then spliced ​​together with the parent fragment, intermediate fragment, and tail fragment to obtain multiple first SAM-type molecules. The entire process involves low human intervention, high splicing efficiency, and a wide variety of splicing combinations. This reduces the risk of missing sites during manual splicing, resulting in a larger number of SAM-type molecules and lowering the cost of obtaining multiple SAM-type molecules. Describing the spatial structure files of SAM-type molecules in the primary molecular library provides multi-fundamental information about the SAM-type molecules, facilitating a three-dimensional representation of them and improving the ease of understanding the basic properties of SAM-type molecules in the primary molecular library.

[0080] In some embodiments, prior to step 101, the method includes: constructing a parent molecular library containing a parent fragment and a tail molecular library containing a tail fragment, wherein the parent fragment includes an intermediate splicing site.

[0081] It is understandable that this step can pre-construct a parent molecular library containing the parent fragment and a tail molecular library containing the tail fragment, so that subsequent steps can call the parent fragment and tail fragment in the library respectively.

[0082] In some optional implementations, step 101, constructing an intermediate molecular library based on the intermediate fragment, may specifically include:

[0083] Based on the intermediate fragment, a first molecular library including the first molecular fragment and a second molecular library including the second molecular fragment were constructed.

[0084] Determine the spliceable sites of the first molecular fragment;

[0085] High-throughput splicing and combination based on splicable sites and second molecular fragments yields multiple intermediate fragments;

[0086] An intermediate molecular library was constructed based on multiple intermediate fragments and a first molecular library.

[0087] In this embodiment, by constructing an intermediate molecular library using intermediate fragments, a class of intermediate fragments with connecting functions or those that can enhance the transport capabilities of SAM molecules can be created. By constructing intermediate molecular libraries containing these structurally diverse intermediate fragments, a foundation is laid for the enrichment and related performance of SAM-type molecular libraries.

[0088] Furthermore, identifying the spliceable sites of the first molecular fragment can provide multiple possibilities for the constructed intermediate fragments. The entire process involves low human intervention, allows for a wide variety of splice combinations, reduces the omission of sites due to human splicing, has high splicing efficiency, and can obtain a large number of intermediate fragments, thus enriching the intermediate molecule library.

[0089] In some alternative implementations, step 101, determining the spliceable sites of the first molecular fragment, may specifically include:

[0090] Identify the substituted atoms and / or groups of the first molecular fragment;

[0091] Determine the splicing sites based on the substituted atoms and / or groups.

[0092] In this embodiment, the substituted atoms in the first molecular fragment can be any one or more of hydrogen atoms, halogen atoms, etc. The substituted groups in the first molecular fragment can be easily substituted groups such as hydroxyl groups. By traversing all atoms on the first molecular fragment to determine the positions of substituted atoms and / or groups, the omission of splicing sites is reduced, the types of intermediate fragments are enriched, and the number of intermediate fragments is increased.

[0093] In some optional implementations, step 101, which involves splicing and combining the splicable sites and the second molecular fragment to obtain multiple intermediate fragments, may specifically include:

[0094] Based on the splicable sites, the classification number of the splicable sites is obtained;

[0095] Based on the classification number, the first and second molecular fragments are combined and spliced ​​in a high-throughput manner to obtain multiple intermediate fragments.

[0096] In this embodiment, the classification number of the splicable sites is obtained based on the splicable sites. Then, the first molecular fragment and the second molecular fragment are spliced ​​together in a high-throughput manner based on the classification number. The classification number can record all splicable sites. Based on the classification number, various permutations and combinations of splicable sites are performed, thereby reducing the omission of splicing combination types during the splicing process, enriching the types of intermediate fragments, and increasing the number of intermediate fragments.

[0097] In some optional embodiments, after constructing the intermediate molecular library based on multiple intermediate fragments and the first molecular library, step 101 may further include:

[0098] Using the obtained intermediate molecular library as the first molecular library, return to determine the splicing sites of the first molecular fragment until the preset number of cycles is reached.

[0099] According to the embodiments of this application, the preset number of cycles can be 2 to 25 times, or other numbers. The obtained intermediate molecule library is used as the first molecule library. The operation is returned based on the intermediate fragments, which can further increase the number of intermediate fragments, enrich the types of SAM-type molecules, and facilitate the construction of SAM-type molecule libraries in the later stage.

[0100] Please refer to Figure 2 , Figure 2 A flowchart illustrating the method for constructing an intermediate molecular library is shown.

[0101] like Figure 2 As shown, the methods for constructing intermediate molecular libraries include:

[0102] Step 201: Obtain the intermediate fragment;

[0103] Step 202: Based on the intermediate fragment, construct a first molecular library including the first molecular fragment and a second molecular library including the second molecular fragment;

[0104] Step 203: Determine the spliceable sites of the first molecular fragment;

[0105] Step 204: Perform high-throughput splicing and combination based on splicable sites and second molecular fragments to obtain multiple intermediate fragments;

[0106] Step 205: Construct an intermediate molecular library based on multiple intermediate fragments and the first molecular library;

[0107] Step 206: Determine whether the current loop count has reached the preset loop count. If not, proceed to step 207; if yes, proceed to step 208.

[0108] Step 207: Using the obtained intermediate molecular library as the first molecular library, return to determine the splicing sites of the first molecular fragment;

[0109] Step 208 yields an intermediate molecule library.

[0110] Please refer to this. Figure 3 This illustration shows a schematic diagram of the splicing of intermediate fragments provided in an embodiment of this application; as shown... Figure 3 The diagram illustrates the connection between the first and second molecular fragments to form an intermediate fragment. The intermediate fragment can be understood as a newly formed intermediate fragment after splicing. In R3, R represents the splicing site of the first molecular fragment, used to connect with the second molecular fragment.

[0111] Please refer to this. Figure 4 This illustration shows a schematic diagram of the types of intermediate fragments provided in the embodiments of this application; for example... Figure 4 As shown, this illustrates various types of intermediate segments that are spliced ​​together.

[0112] In some optional implementations, step 102, based on the intermediate fragment, determining a first site for connection to the parent fragment and a second site for connection to the tail fragment, may specifically include:

[0113] Based on multiple intermediate fragments, a script file for each intermediate fragment is obtained. The script file includes a graph structure data file that describes the multiple intermediate fragments.

[0114] Construct an adjacency distance matrix using atoms of intermediate fragments in the script file as nodes and keys of intermediate fragments in the script file as edges;

[0115] Based on the adjacency distance matrix and the nodes of the intermediate fragment, a first site for connecting the parent fragment and a second site for connecting with the tail fragment are obtained.

[0116] In this embodiment, the intermediate fragment in step 102, along with the first site for connection to the parent fragment and the second site for connection to the tail fragment, can be determined using an additional software module / script file. The determination mechanism is based on an adjacency distance matrix constructed from the intermediate fragment. This method facilitates the connection of the intermediate fragment with the parent and tail fragments, selecting sites favorable for synthesis or sites with suitable energy levels, which is beneficial for the subsequent synthesis performance and energy level properties of SAM-type molecules.

[0117] In some optional implementations, step 102, based on the adjacency distance matrix and the nodes of the intermediate fragment, obtains a first site for connecting to the parent fragment and a second site for connecting to the tail fragment. This step may specifically include:

[0118] Based on the adjacency distance matrix and the nodes of the intermediate fragment, the atomic node pairs with the farthest topological distance are obtained;

[0119] Based on the atomic node pairs, the first site for connecting the parent segment and the second site for connecting with the tail segment are obtained.

[0120] In this embodiment, the first and second nodes are determined based on the atomic node pairs with the greatest topological distance. These are the sites with the lowest energy that facilitate synthesis, which is beneficial to the synthesis performance and energy level of subsequent SAM-type molecules.

[0121] In some optional embodiments, the parent segment includes a head base splicing site for connection to the head base segment; prior to step 105, the method further includes:

[0122] Construct a head-based molecular library containing head-based fragments.

[0123] Accordingly, step 105 may specifically include: splicing and combining the parent fragment, head fragment, intermediate fragment and tail fragment based on the intermediate splicing site, head splicing site, first site and second site to obtain multiple first SAM class molecules.

[0124] In this embodiment, the head group fragment can be a methyl, methoxy, or halogen group; these groups are present at the end of the parent fragment and affect the performance of the parent fragment to some extent. When used in SAM-type molecules, the head group fragment can form a strong chemical bond with the substrate in contact with the SAM-type molecule.

[0125] Construct a head-based molecular library containing head-based fragments. The parent fragment includes head-based splicing sites for connecting with the head-based fragments. This can be done before the steps of splicing and combining the parent fragment, head-based fragment, intermediate fragment, and tail-based fragment, for example, at any position before or between steps 101 and 103.

[0126] Please refer to this. Figure 5 A schematic diagram illustrating the types of header fragments provided in embodiments of this application is shown;

[0127] like Figure 5 As shown, this includes various types of parent segments, where R1 represents the position of the head-base segment or the position of R1 is the position of the head-base segment, and R2 represents the position of the intermediate segment or the position of R2 is the position of the intermediate segment.

[0128] During the execution of this method, the order in which the parent segment, intermediate segment, and tail segment are spliced ​​and combined can be arbitrary.

[0129] In some optional embodiments, step 104, based on the intermediate splicing site, the first site, and the second site, splices and combines the parent fragment, the intermediate fragment, and the tail fragment to obtain multiple first SAM-type molecules, which may specifically include:

[0130] Based on the second site, the intermediate fragment and the tail fragment are spliced ​​together to obtain the first binding molecule fragment;

[0131] Based on the first site and intermediate splicing sites, the parent fragment, the first binding molecule fragment, and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules.

[0132] In some optional embodiments, step 104, based on the intermediate splicing site, the first site, and the second site, splices and combines the parent fragment, the intermediate fragment, and the tail fragment to obtain multiple first SAM-type molecules, which may specifically include:

[0133] Based on the first site and the intermediate splicing site, the parent fragment and the intermediate fragment are spliced ​​together to obtain the second binding molecule fragment;

[0134] Based on the second site, the second binding molecular fragment and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules.

[0135] In this embodiment, the order in which the parent fragment, intermediate fragment, and tail fragment are assembled can achieve approximately the same structure. Those skilled in the art can choose arbitrarily or simultaneously as needed. For example, in the actual synthesis of the compound, it may be found that the initial synthesis of the first binding molecular fragment, i.e., the intermediate fragment and the tail fragment, is somewhat difficult, and other routes can be chosen for synthesis.

[0136] Figure 6 This diagram illustrates the splicing of a parent segment, intermediate segment, and tail segment, including a head segment. Figure 6 As shown, R2 represents the connection site with the intermediate fragment, and R3 and R4 represent the first node and the second node, respectively. The correspondence between R3 and R4 and the first and second nodes can be arbitrary; for example, R3 can correspond to the first node and R4 to the second node. R5 corresponds to the connection site between the tail fragment and the intermediate fragment.

[0137] In some alternative implementations, after obtaining a primary molecular library based on multiple first SAM class molecules, the method further includes:

[0138] Based on a primary molecular library, the structures of molecules are screened under preset conditions to obtain multiple target SAM-type molecules;

[0139] A library of SAM-type molecules was constructed based on multiple target SAM-type molecules.

[0140] In this embodiment, some molecules with specific structures that clearly do not conform to the energy level in the primary molecular library can be removed to obtain target SAM-type molecules to construct a SAM-type molecular library. This can reduce the process of manually identifying each one, save costs, and allow for faster preliminary screening to obtain a SAM-type molecular library with greater potential and value.

[0141] In some optional implementations, multiple target SAM-type molecules are obtained by screening a primary molecular library under preset conditions, which may specifically include:

[0142] Based on the B3LYP density functional and the 6-31g** basis set, chemical calculations were performed on the spatial structure of SAM-class molecules in the primary molecular library to obtain the corresponding energy values ​​of SAM-class molecules.

[0143] By screening the energy values ​​corresponding to SAM-class molecules, target molecules that meet the threshold range of molecular energy are selected from the primary molecular library, resulting in multiple target SAM-class molecules.

[0144] In this embodiment, chemical calculations are performed on the spatial structures of SAM-type molecules in the primary molecular library based on the B3LYP density functional and the 6-31g** basis set. This can be achieved using Gaussian quantum chemistry software. Screening the energy values ​​corresponding to SAM-type molecules allows for a faster initial screening of the obtained SAM-type molecules, leading to a more promising and valuable SAM-type molecular library.

[0145] In this embodiment, by screening the energy values ​​of molecules, target SAM-type molecules that meet the requirements can be quickly screened out. Compared with screening molecules through experiments, the above method can not only save labor costs, but also improve the efficiency of molecule screening.

[0146] The molecular screening method provided in this application is illustrated with the following examples.

[0147] Please refer to this. Figure 7 A structural diagram of the apparatus for constructing SAM-type molecular libraries provided in an embodiment of this application is shown. Figure 7 As shown, the SAM-type molecular library construction apparatus 700 may include the following modules:

[0148] The second generation module 701 is used to obtain intermediate fragments and construct an intermediate molecule library based on the intermediate fragments;

[0149] The determination module 702 is used to determine, based on the intermediate fragment, a first site for connection to the parent fragment and a second site for connection to the tail fragment;

[0150] The splicing module 703 is used to splice and combine the parent fragment, intermediate fragment and tail fragment based on the intermediate splicing site, the first site and the second site to obtain multiple first SAM class molecules;

[0151] Library creation module 704 is used to obtain a primary molecular library based on multiple first SAM class molecules. The primary molecular library includes spatial structure files describing multiple first SAM class molecules.

[0152] In the SAM-type molecular library construction apparatus of this embodiment, the second generation module 701 provides fragments for constructing SAM-type molecules, the determination module 702 determines the first site for connecting the intermediate fragment to the parent fragment and the second site for connecting the intermediate fragment to the tail fragment, and the splicing module 703 splices and combines the parent fragment, intermediate fragment and tail fragment to obtain multiple first SAM-type molecules. The whole process has low human intervention, high splicing efficiency, and a wide variety of splicing combinations, reducing the omission of sites due to human splicing, and can obtain a large number of SAM-type molecules, reducing the cost of obtaining multiple SAM-type molecules. The library construction module 704 constructs a primary molecular library, which includes spatial structure files of multiple first SAM-type molecules, and can obtain multiple basic information of SAM-type molecules, which is convenient for three-dimensional display of SAM-type molecules and improves the convenience of understanding the basic properties of SAM-type molecules in the primary molecular library.

[0153] In some alternative embodiments, the apparatus further includes a pre-generation module for constructing a parent molecular library containing a parent fragment and a tail molecular library containing a tail fragment, wherein the parent fragment includes an intermediate splicing site.

[0154] In some optional implementations, in order to obtain multiple intermediate fragments, the generated intermediate fragments are updated to the intermediate molecule library of the raw material to enrich the contents of the intermediate molecule library. The second generation module 701 may include:

[0155] The first generation unit is used to construct a first molecular library including the first molecular fragment based on the intermediate fragment;

[0156] The second generation unit is used to construct a second molecular library including a second molecular fragment based on the intermediate fragment;

[0157] The first determining unit is used to determine the spliceable sites of the first molecular fragment;

[0158] The first splicing unit is used to perform high-throughput splicing and combination based on splicable sites and second molecular fragments to obtain multiple intermediate fragments;

[0159] The first building module is used to construct an intermediate molecular library based on multiple intermediate fragments and a first molecular library.

[0160] In some alternative implementations, to find all possible spliceable sites and enrich the variety of intermediate fragments, the first determining unit may include:

[0161] The first sub-defining unit is used to determine the substituted atoms and / or groups of the first molecular segment;

[0162] The second sub-determining unit is used to determine the spliceable sites based on the substituted atoms and / or groups.

[0163] In some alternative embodiments, in order to enrich the variety of first molecular fragments and thus enrich the variety of intermediate fragments, the device may further include:

[0164] The return unit is used to take the obtained intermediate molecular library as the first molecular library and return to the first generation unit, which is used to construct the first molecular library including the first molecular fragment and the second molecular library including the second molecular fragment based on the intermediate fragment, until the number of cycles reaches the preset number of cycles.

[0165] In some optional embodiments, to determine the synthesis performance and energy level of subsequent SAM-type molecules, the determination module 702 may include:

[0166] The structure data conversion unit is used to obtain a script file for each intermediate fragment based on multiple intermediate fragments. The script file includes a graph structure data file describing the multiple intermediate fragments.

[0167] The adjacency distance matrix construction unit is used to construct an adjacency distance matrix by using the atoms of the intermediate fragments in the script file as nodes and the keys of the intermediate fragments in the script file as edges.

[0168] The connection site determination unit is used to obtain a first site for connecting the parent segment and a second site for connecting with the tail segment based on the adjacency distance matrix and the nodes of the intermediate segment.

[0169] In some alternative implementations, in order to select favorable synthesis sites or sites with suitable energy from intermediate fragments, the linker site determination unit may specifically include:

[0170] Atomic node pairs determine sub-units, and based on the adjacency distance matrix and the nodes of intermediate fragments, the atomic node pairs with the farthest topological distance are obtained;

[0171] Intermediate site determination subunits are used to obtain a first site for connecting the parent segment and a second site for connecting with the tail segment based on the atomic node pairs.

[0172] In this embodiment, based on the adjacency distance matrix and the nodes of the intermediate fragment, the atomic node pair with the greatest topological distance is obtained. This is beneficial for the subsequent construction of SAM-type molecules and for the adjustment and selection of energy levels in SAM-type molecules, thereby selecting molecules with suitable energy levels from the entire SAM-type molecule. The connection sites of the first and second sites can be exchanged or fixed.

[0173] In some alternative embodiments, to achieve strong chemical bonding when using SAM-type molecules, the parent fragment in the above embodiments may include a head-base splicing site for connection with the head-base fragment. Accordingly, the device may also include:

[0174] The third generation module is used to construct a head-based molecular library containing head-based fragments;

[0175] Therefore, the library construction module 704 is specifically used to splice and combine the parent fragment, the head fragment, the intermediate fragment, and the tail fragment based on the intermediate splicing site, the head splicing site, the first site, and the second site to obtain multiple first SAM-type molecules.

[0176] In this device, the database construction module 704 may have any one of the following independent modules, or it may have the following two sets of database construction modules existing simultaneously.

[0177] In some alternative implementations, the library creation module 704 may include:

[0178] The first binding fragment generation unit is used to splice and combine the intermediate fragment and the tail fragment based on the second site to obtain the first binding molecule fragment.

[0179] The first library construction unit is used to splice and combine the parent fragment, the first binding molecule fragment, and the tail fragment based on the first site and the intermediate splicing site to obtain multiple first SAM-type molecules.

[0180] In some alternative implementations, the library creation module 704 may include:

[0181] The second binding fragment generation unit is used to splice and combine the parent fragment and the intermediate fragment based on the first point and the intermediate splicing site to obtain the second binding molecular fragment.

[0182] The second library preparation unit is used to splice and combine the second binding molecular fragment and the tail fragment based on the second site to obtain multiple first SAM-type molecules.

[0183] In some alternative embodiments, to reduce the need for extensive experiments to verify molecular properties, decrease human intervention, and improve the molecular validity and screening efficiency of the molecular library, the device may further include:

[0184] The screening module is used to screen the structures of molecules based on a primary molecular library under preset conditions to obtain multiple target SAM-type molecules; thereby constructing a SAM-type molecular library based on the multiple target SAM-type molecules.

[0185] In some alternative implementations, to improve the usability of molecules in SAM-type molecules and reduce the screening cost of manual trial and error, the screening module may specifically include:

[0186] The chemical calculation unit is used to perform chemical calculations on the spatial structure of SAM-type molecules in the primary molecular library based on the B3LYP density functional and the 6-31g** basis set, and to obtain the corresponding energy values ​​of SAM-type molecules.

[0187] The energy value screening unit is used to screen the energy values ​​corresponding to SAM-class molecules, and to screen target molecules that meet the threshold range of molecular energy from the primary molecular library, thereby obtaining multiple target SAM-class molecules.

[0188] Regarding the apparatus in the above embodiments, the specific manner in which each module performs its operation and the beneficial effects have been described in detail in the embodiments related to the method, and will not be elaborated upon here.

[0189] Based on the method and apparatus for constructing SAM-type molecular libraries provided in the above embodiments, an electronic device is also provided. The electronic device will be described in detail below.

[0190] Figure 8 A schematic diagram of an embodiment of the electronic device provided in this application is shown.

[0191] An electronic device may include a processor 801 and a memory 802 storing computer program instructions.

[0192] Specifically, the processor 801 may include a central processing unit (CPU), an application-specific integrated circuit (ASIC), or one or more integrated circuits that can be configured to implement the embodiments of this application.

[0193] Memory 802 may include mass storage for data or instructions. For example, and not limitingly, memory 802 may include a hard disk drive (HDD), floppy disk drive, flash memory, optical disk, magneto-optical disk, magnetic tape, or Universal Serial Bus (USB) drive, or a combination of two or more of these. Where appropriate, memory 802 may include removable or non-removable (or fixed) media. Where appropriate, memory 802 may be internal or external to the integrated gateway disaster recovery device. In a particular embodiment, memory 802 is non-volatile solid-state memory.

[0194] Memory may include read-only memory (ROM), random access memory (RAM), disk storage media devices, optical storage media devices, flash memory devices, and electrical, optical, or other physical / tangible memory storage devices. Therefore, typically, memory includes one or more tangible (non-transitory) computer-readable storage media (e.g., memory devices) encoded with software including computer-executable instructions, and when the software is executed (e.g., by one or more processors), it is operable to perform the operations described with reference to the methods according to one aspect of this disclosure.

[0195] The processor 801 reads and executes computer program instructions stored in the memory 802 to implement any of the SAM-type molecular library construction methods in the above embodiments.

[0196] In one example, the electronic device may also include a communication interface 803 and a bus 810. For example, Figure 8 As shown, the processor 801, memory 802, and communication interface 803 are connected through bus 810 and complete communication with each other.

[0197] The communication interface 803 is mainly used to realize communication between various modules, devices, units and / or equipment in the embodiments of this application.

[0198] Bus 810 includes hardware, software, or both, that couples components of a device for detecting anomalous behavior together. For example, and not limitingly, the bus may include an Accelerated Graphics Port (AGP) or other graphics bus, an Enhanced Industry Standard Architecture (EISA) bus, a Front Side Bus (FSB), HyperTransport (HT) interconnect, an Industry Standard Architecture (ISA) bus, an Infinite Bandwidth Interconnect, a Low Pin Count (LPC) bus, a memory bus, a Microchannel Architecture (MCA) bus, a Peripheral Component Interconnect (PCI) bus, a PCI-Express (PCI-X) bus, a Serial Advanced Technology Attachment (SATA) bus, a Video Electronics Standards Association Local (VLB) bus, or other suitable buses, or combinations of two or more of these. Where appropriate, bus 810 may include one or more buses. Although specific buses are described and illustrated in embodiments of this application, any suitable bus or interconnect is contemplated herein.

[0199] Alternatively, embodiments of this application can be implemented using a computer storage medium. This computer storage medium stores computer program instructions; when these computer program instructions are executed by a processor, they implement any of the methods for constructing SAM-type molecular libraries described in the above embodiments.

[0200] This application provides a computer program product that is stored in a storage medium and executed by at least one processor to implement the various processes of the above method embodiments and achieve the same technical effects. To avoid repetition, further details are omitted here.

[0201] It should be clarified that this application is not limited to the specific configurations and processes described above and shown in the figures. For the sake of brevity, detailed descriptions of known methods are omitted here. In the above embodiments, several specific steps are described and shown as examples. However, the method process of this application is not limited to the specific steps described and shown. Those skilled in the art can make various changes, modifications, and additions, or change the order of steps, after understanding the spirit of this application.

[0202] The functional blocks shown in the above-described structural diagram can be implemented as hardware, software, firmware, or a combination thereof. When implemented in hardware, they can be, for example, electronic circuits, application-specific integrated circuits (ASICs), appropriate firmware, plug-ins, function cards, etc. When implemented in software, the elements of this application are programs or code segments used to perform the required tasks. Programs or code segments can be stored on a machine-readable medium or transmitted over a transmission medium or communication link via data signals carried on a carrier wave. "Machine-readable medium" can include any medium capable of storing or transmitting information. Examples of machine-readable media include electronic circuits, semiconductor memory devices, ROM, flash memory, erasable ROM (EROM), floppy disks, CD-ROMs, optical disks, hard disks, fiber optic media, radio frequency (RF) links, etc. Code segments can be downloaded via computer networks such as the Internet, intranets, etc.

[0203] It should also be noted that the exemplary embodiments mentioned in this application describe methods or systems based on a series of steps or apparatus. However, this application is not limited to the order of the above steps; that is, the steps can be performed in the order mentioned in the embodiments, or in a different order, or multiple steps can be performed simultaneously.

[0204] The aspects of this disclosure have been described above with reference to flowchart illustrations and / or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of this disclosure. It should be understood that each block in the flowchart illustrations and / or block diagrams, and combinations of blocks in the flowchart illustrations and / or block diagrams, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, or other programmable data processing apparatus to produce a machine such that these instructions, executable via the processor of the computer or other programmable data processing apparatus, enable the implementation of the functions / actions specified in one or more blocks of the flowchart illustrations and / or block diagrams. Such a processor can be, but is not limited to, a general-purpose processor, a special-purpose processor, a special application processor, or a field-programmable logic circuit. It is also understood that each block in the block diagrams and / or flowcharts, and combinations of blocks in the block diagrams and / or flowcharts, can also be implemented by special-purpose hardware performing the specified functions or actions, or can be implemented by a combination of special-purpose hardware and computer instructions.

[0205] The above description is merely a specific implementation of this application. Those skilled in the art will clearly understand that, for the sake of convenience and brevity, the specific working processes of the systems, modules, and units described above can be referred to the corresponding processes in the foregoing method embodiments, and will not be repeated here. It should be understood that the protection scope of this application is not limited thereto. Any person skilled in the art can easily conceive of various equivalent modifications or substitutions within the technical scope disclosed in this application, and these modifications or substitutions should all be covered within the protection scope of this application.

Claims

1. A method for constructing a SAM-type molecular library, wherein the SAM-type molecules include a parent fragment, an intermediate fragment, and a tail fragment, characterized in that, include: Obtain intermediate fragments and construct an intermediate molecule library based on the intermediate fragments; Based on the intermediate fragment, a first site for connecting the intermediate fragment to the parent fragment and a second site for connecting the intermediate fragment to the tail fragment are determined; Based on the intermediate splicing site, the first site, and the second site, the parent fragment, the intermediate fragment, and the tail fragment are spliced ​​and combined to obtain multiple first SAM-type molecules; Based on multiple first SAM class molecules, a primary molecular library is obtained, the primary molecular library including spatial structure files for describing multiple first SAM class molecules.

2. The method for constructing a SAM-type molecular library according to claim 1, characterized in that, The construction of the intermediate molecule library based on the intermediate fragment includes: Based on the intermediate fragment, a first molecular library including a first molecular fragment and a second molecular library including a second molecular fragment are constructed. Determine the spliceable sites of the first molecular fragment; Based on the splicable sites and the second molecular fragment, high-throughput splicing and combination are performed to obtain multiple intermediate fragments; An intermediate molecular library is constructed based on the multiple intermediate fragments and the first molecular library.

3. The method for constructing a SAM-type molecular library according to claim 2, characterized in that, Determining the spliceable sites of the first molecular fragment includes: Identify the substituted atoms and / or groups of the first molecular fragment; Based on the substituted atoms and / or groups, determine the spliceable sites.

4. The method for constructing a SAM-type molecular library according to claim 2 or 3, characterized in that, After constructing the intermediate molecular library based on the plurality of intermediate fragments and the first molecular library, the method further includes: Using the obtained intermediate molecule library as the first molecule library, return to the determined spliceable sites of the first molecule fragment until the preset number of cycles is reached.

5. The method for constructing a SAM-type molecular library according to any one of claims 1 to 4, characterized in that, The step of determining, based on the intermediate fragment, a first site for joining the parent fragment and a second site for joining the tail fragment, includes: Based on the multiple intermediate fragments, a script file for each intermediate fragment is obtained, the script file including a graph structure data file for describing the multiple intermediate fragments; Using the atoms of the intermediate fragments in the script file as nodes and the keys of the intermediate fragments in the script file as edges, construct an adjacency distance matrix; Based on the adjacency distance matrix and the nodes of the intermediate fragment, a first site for connecting the parent fragment and a second site for connecting with the tail fragment are obtained.

6. The method for constructing a SAM-type molecular library according to any one of claims 1 to 5, wherein obtaining a first site for linking the parent fragment and a second site for linking the tail fragment based on the adjacency distance matrix and the nodes of the intermediate fragment comprises: Based on the adjacency distance matrix and the nodes of the intermediate fragment, the atomic node pair with the farthest topological distance is obtained; Based on the atomic node pairs, a first site for connecting the parent segment and a second site for connecting with the tail segment are obtained.

7. The method for constructing a SAM-type molecular library according to any one of claims 1 to 6, wherein the parent fragment includes a head-base splicing site for connection with the head-base fragment; the method further includes: Construct a head-based molecular library containing head-based fragments; The method involves splicing and combining the parent fragment, the intermediate fragment, and the tail fragment based on the intermediate splicing site, the first site, and the second site to obtain multiple first SAM-type molecules, including: Based on the intermediate splicing site, the head base splicing site, the first site, and the second site, the parent fragment, the head base fragment, the intermediate fragment, and the tail base fragment are spliced ​​and combined to obtain multiple first SAM-type molecules.

8. The method for constructing a SAM-type molecular library according to any one of claims 1 to 7, characterized in that, The method involves splicing and combining the parent fragment, the intermediate fragment, and the tail fragment based on the intermediate splicing site, the first site, and the second site to obtain multiple first SAM-type molecules, including: Based on the second site, the intermediate fragment and the tail fragment are spliced ​​together to obtain the first binding molecule fragment; Based on the first site and the intermediate splicing site, the parent fragment, the first binding molecule fragment, and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules.

9. The method for constructing a SAM-type molecular library according to any one of claims 1 to 8, characterized in that, The method involves splicing and combining the parent fragment, the intermediate fragment, and the tail fragment based on the intermediate splicing site, the first site, and the second site to obtain multiple first SAM-type molecules, including: Based on the first site and the intermediate splicing site, the parent fragment and the intermediate fragment are spliced ​​together to obtain the second binding molecule fragment; Based on the second site, the second binding molecular fragment and the tail fragment are spliced ​​together to obtain multiple first SAM-type molecules.

10. The method for constructing a SAM-type molecular library according to any one of claims 1 to 9, characterized in that, After obtaining a primary molecular library based on multiple first SAM class molecules, the method further includes: Based on the primary molecular library, the structures of molecules are screened under preset conditions to obtain multiple target SAM-type molecules; A SAM-type molecule library was constructed based on multiple target SAM-type molecules.

11. The method for constructing a SAM-type molecular library according to claim 10, characterized in that, The process involves screening the primary molecular library under preset conditions to obtain multiple target SAM-type molecules, including: Based on the B3LYP density functional and the 6-31g** basis set, chemical calculations were performed on the spatial structure of SAM-type molecules in the primary molecular library to obtain the energy values ​​corresponding to the SAM-type molecules. The energy values ​​corresponding to the SAM-type molecules are screened, and target molecules that meet the threshold range of molecular energy are selected from the primary molecular library to obtain multiple target SAM-type molecules.

12. A device for constructing a SAM-type molecular library, characterized in that, include: A generation module is used to obtain intermediate fragments and construct an intermediate molecule library based on the intermediate fragments; The determining module is configured to determine, based on the intermediate fragment, a first site for connection to the parent fragment and a second site for connection to the tail fragment; The splicing module is used to splice and combine the parent fragment, the intermediate fragment, and the tail fragment based on the intermediate splicing site, the first site, and the second site to obtain multiple first SAM-type molecules; The library construction module is used to obtain a primary molecular library based on multiple first SAM class molecules. The primary molecular library includes spatial structure files describing multiple first SAM class molecules.

13. An electronic device, characterized in that, The device includes: a processor and a memory storing computer program instructions; When the processor executes the computer program instructions, it implements the method for constructing the SAM-type molecular library as described in any one of claims 1 to 11.

14. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores a program or instructions that, when executed by a processor, implement the method for constructing a SAM-type molecular library as described in any one of claims 1 to 11.

15. A computer program product, characterized in that, The computer program product is stored in a storage medium, and when executed by at least one processor, it performs the method for constructing a SAM-type molecular library as described in any one of claims 1 to 11.

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