1229results about "Molecular design" patented technology

A federated distributed computational system enables secure oncological therapy optimization through robotic integration. The system establishes a distributed graph architecture with secure communication channels connecting computational nodes, implementing encryption protocols for cross-institutional data exchange. Each node contains processing capabilities for fluorescence-guided imaging, uncertainty quantification, and expert knowledge integration while maintaining hierarchical knowledge graphs of oncological biomarkers, interventions, and outcomes. The system coordinates domain-specific knowledge through token-space communication and implements an advanced robotic integration system for surgical interventions using spatiotemporal tumor mapping, multi-modal fluorescence imaging, surgical robot coordination, and space-time stabilized mesh management. Key capabilities include wavelength-specific multi-modal fluorescence detection, combined epistemic and aleatoric uncertainty estimation, tensor-based data integration with adaptive dimensionality control, and light cone search for adaptive treatment optimization—all while maintaining strict privacy controls.

The invention relates to the technical field of computer-aided drug design, in particular to a drug molecule screening and optimizing method based on artificial intelligence prediction, which comprises the following steps: S1, obtaining a dynamic protein conformation set and molecular multi-dimensional characterization: obtaining a dynamic conformation set of a target protein and a physicochemical property spatial distribution diagram of a binding pocket of the dynamic conformation set, a two-dimensional molecular map topological structure and three-dimensional conformation coordinates of the drug molecules are obtained; s2, multi-modal fusion prediction is carried out; s3, generating interpretable optimization guidance; and S4, automatic iterative optimization: performing batch prediction and screening on the new candidate molecular structure, taking the screened optimal molecule as a new starting point, repeatedly executing the interpretability optimization guidance generation step and the step until an iteration termination condition is met, and outputting a final optimized molecule list. Through the multi-modal fusion deep learning model, the interaction strength of the drug molecules and the target protein can be quickly and accurately predicted, and the screening efficiency of the drug molecules is greatly improved.

The invention discloses an unknown pollutant non-target identification method and system based on mass spectrum and a generative model, and is applied to the technical field of environmental monitoring and analytical chemistry. The method comprises the following steps: collecting mass spectrum data of a water body sample to be detected; preprocessing the original mass spectrum data, and outputting standardized features; inputting the standardized features into a pre-trained generative model to generate a plurality of candidate molecular formulas; using chemical and physical constraints to eliminate candidate molecular formulas which do not conform to rules; executing a rule-driven algorithm to obtain candidate pollutant molecular structures; carrying out comprehensive scoring and sorting on candidate pollutant molecular structures through chemical prior and environmental prior; and semi-quantitative or relatively quantitative concentration determination is carried out. According to the method, a rule-driven expert system and a data-driven generation model are combined, unknown pollutants which do not exist in a standard library can be effectively recognized and analyzed, and full-process automatic processing from original mass spectrum data to pollutant structures and concentrations is achieved.

A system is disclosed for encoding a data string of a first modality into a hierarchical tokenized representation for processing by a text-based deep neural network (DNN) trained on a second modality. The data string comprises multiple units, each having one or more attributes. Each attribute is represented in the tokenized string as a sequence of hierarchical tokens, with a first hierarchical token encoding one or more most significant bits and a subsequent hierarchical token encoding one or more less significant bits. The DNN processes the data string bidirectionally, across the sequence of units and within the token hierarchy, to select tokens that capture attribute information. The selected hierarchical tokens output by the DNN from a representation of the original data string that preserves attribute detail while enabling cross-modal processing using models trained on text.

The invention relates to a generative molecule reverse design system based on reinforcement learning, which comprises a data set construction module, a multi-target performance prediction model establishment module, a pre-training module, a reward function construction module and an optimization module, and is characterized in that the data set construction module is used for constructing and screening to obtain a molecular structure performance data set; the multi-target performance prediction model establishment module is used for establishing a multi-target performance prediction model based on the constructed molecular structure performance data set; the pre-training module is used for pre-training a molecular generation model by using the screened molecular structure data; the reward function construction module is used for constructing a layered multi-target reward function; and the optimization module is used for rapidly evaluating key indexes by using a performance prediction model by adopting a reinforcement learning method, and carrying out optimization adjustment on the molecular generation model through a layered multi-target reward function. According to the invention, efficient and systematic reverse design of lithium metal negative electrode interface self-assembly molecules can be realized.

The invention provides a drug-target interaction prediction method and device based on a dynamic heterogeneous double-flow graph neural network, and belongs to the field of drug research and development. The method solves the problems of low prediction accuracy and weak generalization ability caused by insufficient graph structure construction and feature expression in the prior art, and comprises the following steps: constructing a graph structure according to feature data of drugs and targets, and dynamically adjusting weights of the graph structure and edges according to data change to obtain a dynamic heterogeneous graph; the double-flow graph neural network is utilized to process feature information of the medicine and the target spot at the same time, and a complex mode of medicine-target spot interaction is effectively captured; in combination with long-range dependency modeling and random walk feature learning, on the basis of heterogeneous graph convolutional network learning, processing a remote dependency relationship between a drug and a target spot, and capturing multi-hop information in an isomorphic network by using random walk to further optimize interaction prediction; designing a decoder based on matrix completion; training and optimizing the model; the method is applied to drug-target interaction prediction.

The invention discloses a generative odor real-time synthesis method and system based on cross-modal potential space mapping, and belongs to the technical field of artificial intelligence and olfaction calculation. The method comprises the following steps: acquiring a multi-modal input stream of a current scene, and extracting an emotion semantic feature vector by using a deep neural network; mapping the semantic features into target odor chemical feature vectors by using nonlinear projection through a pre-constructed vision-smell joint embedding space; constructing a convex optimization model based on olfactory perception, and calculating a basic liquid optimal mixing proportionality coefficient matrix capable of fitting the target vector; the matrix is converted into a micro-fluidic driving signal, and the target smell is synthesized in situ in the micro-fluidic chip. The invention further discloses a self-adaptive cleaning logic and olfactory fatigue compensation mechanism based on scene mutation detection. The method solves the problems that in the prior art, label matching is dependent, new smell cannot be synthesized, and dynamic transition is lacked, and olfactory replicating and real-time generation of abstract semantic scenes are achieved.

The invention discloses a bidirectional reversible conversion method and system between a peptide molecule SMILES and a sequence expression. The core innovation lies in that a new sequence description syntax is defined to retain information of a polypeptide special bond and specific modification of amino acid; a main chain atom index and adjacency traversal topology identification algorithm is adopted, and end group and topology integrated detection and coding are carried out; a residue recognition algorithm for main chain cutting and template library matching is compatible with any standard or non-standard amino acid residues, an extensible end group library / monomer template library and an automatic increment mechanism, and automatic recognition and sequence annotation of S-S disulfide bonds; the invention relates to a high-fidelity assembly algorithm of HELM anchor points and topology aware cyclic peptide processing. The method solves the problems of incapability of supporting a complex polypeptide topological structure, poor reversibility, insufficient expansibility of a monomer library and the like in the prior art, can be widely applied to scenes of quantitative structure-activity relationship model construction, large-scale polypeptide data cleaning and the like, and has remarkable practicability and innovativeness.

The invention relates to the technical field of drug research and development, in particular to a target AKT1 drug molecule discovery and delivery integrated system and method based on deep learning. Aiming at the problems of molecular design, optimization and delivery link separation and low research and development efficiency of drugs in the prior art, the system constructs a multi-module collaborative framework, and comprises a target analysis module for analyzing a target structure and formulating a generation strategy; the molecule generation and optimization module is used for generating and optimizing candidate molecules in combination with the generation model and reinforcement learning; the delivery scheme design module is used for matching a delivery carrier based on molecular physicochemical properties; and a verification module that predicts and evaluates the molecule-deliverer combination using molecular docking and ADMET. An evaluation result of the verification module is fed back to the molecule generation and optimization module to form a closed-loop optimization mechanism, so that an automatic process from target analysis to output of candidate drug molecules and matched delivery schemes thereof is realized. Compared with the prior art, the efficiency and success rate of early drug discovery can be improved.

Multiple molecular designs may be generated by computations. One or more attribute calculation models may be applied to determine a plurality of attributes for each molecular design. Each attribute calculation model may be trained to approximate a probability distribution of possible values for the corresponding attribute. A cumulative distribution function indicator corresponding to an expected multivariate rank for each molecular design may be determined based on an output of the attribute calculation model. The multivariate rank of a molecular design may quantify the probability that none of its attributes may be improved without degrading at least one other attribute. One or more molecular designs may be selected as candidates for wet laboratory assessment based on the cumulative distribution function indicator for each molecular design. The molecular design selected for wet laboratory assessment may exhibit incrementally better properties than designs in previous design iterations.

The invention discloses a microemulsion interfacial tension efficient prediction method and system based on active learning and molecular dynamics. According to the method, 217 molecular descriptors corresponding to each molecular structure are calculated by adopting an RDKit software package, and the descriptors are used for representing molecular structure characteristics and serve as input variables of a machine learning model, so that key structure information including molecular branching degree, polarity and the like is transmitted. For an oil-water-surfactant ternary interface system, the oil-water interfacial tension in the presence of a surfactant is simulated and calculated through molecular dynamics, and an IFT value is set as a model prediction target. An active learning mechanism is introduced, and iterative sample labeling in the molecular dynamics simulation process is guided; and integrating the obtained IFT data with the molecular descriptor features, constructing a machine learning data set, and training a random forest model. According to the method, the problem of screening a high-performance surfactant layer by a middle-phase microemulsion system can be solved, and the ultra-low oil-water interfacial tension can be rapidly and efficiently screened.

Systems and methods for characterizing an interaction between a compound and a polymer include obtaining a plurality of sets of atomic coordinates. Each set of atomic coordinates comprises the compound bound to the polymer in a corresponding pose in a plurality of poses. Each respective set of atomic coordinates, or an encoding thereof, is sequentially inputted into a neural network, to obtain a corresponding initial embedding as output, thereby obtaining a plurality of initial embeddings. Each initial embedding corresponds to a set of atomic coordinates in the plurality of sets of atomic coordinates. An attention mechanism is applied to the plurality of initial embeddings, in concatenated form, to obtain an attention embedding. A pooling function is applied to the attention embedding to derive a pooled embedding. The pooled embedding is inputted into a model to obtain an interaction score of the interaction between the compound and the polymer.

The invention relates to the field of drug stability evaluation, in particular to an anti-generative drug stability evaluation system and method. Comprising a confrontation sample simulation module, a drug stability test module and an intelligent identification module. The system generates an anti-noise, self-adaptive and stable adversarial sample based on a drug molecular structure, and predicts drug stability under different conditions through environmental physical simulation and a digital twinborn model. And the intelligent identification module executes molecular fragment sensitivity analysis, predicts stability under extreme conditions and outputs an evaluation report. The system solves the problems of efficiency, precision and application range in the prior art, realizes qualitative change evaluation through innovative technology combination, provides a scientific basis for drug research and development, transportation and storage, and remarkably improves the drug stability evaluation level.

The invention discloses a drug relocation model construction method for simultaneously predicting drug-target interaction and drug-disease incidence relation, and belongs to the field of drug research and development, and the method comprises the following steps: integrating heterogeneous networks and attribute characteristics of drugs, targets and diseases, learning multi-relation node embedding by using RGCN, and constructing a drug relocation model for simultaneously predicting drug-target interaction and drug-disease incidence relation; a Gelato algorithm is combined to enhance a network structure, an auto-covariance is introduced to calculate a potential association score, and drug-target interaction and drug-disease association are synchronously predicted; the weighted cross entropy and N-pair loss joint optimization is adopted, unbiased training is realized, the problems of class imbalance and network sparseness are solved, and the model generalization ability and prediction precision are improved.

The invention relates to the technical field of molecular simulation, and provides a method for constructing a heavy component average molecular structure of thickened oil, which comprises the following steps: inputting parameters, generating a core aromatic ring unit, constructing an inner-layer aliphatic ring unit, constructing an outer-layer aliphatic ring unit, generating a side chain unit, and storing and outputting structural information. A plurality of molecular structures meeting experimental data are generated at a time through a traversal algorithm thought, composition characteristics of a heavy oil complex mixture are met, more available molecular structures are provided for molecular simulation, the accuracy and efficiency of molecular modeling are improved, the molecular structures completely meeting the experimental data can be rapidly generated, and the method is suitable for large-scale popularization and application. And only the mass spectrometer, the elemental analyzer, the nuclear magnetic resonance hydrogen spectrum and the infrared spectrum data need to be input, so that the experiment cost is reduced.

The invention relates to application of mitogen-activated protein kinase PiPmk1 in screening molecules for inhibiting formation of a phytophthora infestans infection structure. The invention finds that the molecular marker plays a key role in the development of a phytophthora infestans cyst bud tube and / or the formation of an infection structure, which indicates that the molecular marker has the potential of serving as a target for inhibiting phytophthora infestans infection, and a corresponding molecular screening method and a generative prediction model are further developed and utilized; rapid and accurate prediction and screening of phytophthora infestans infection inhibitory molecules are realized, the research and development period and cost are greatly shortened, and a new thought and a new method are provided for development of accurate targeted green pesticides.

The invention discloses a three-dimensional molecule generation method fusing conditional flow matching and Van der Waals radius constraint, which comprises the following steps: processing a molecule training data set, and extracting a total number of atoms and a training element component histogram; based on the optimal transmission path interpolation, combining the sampling time step and the standard Gaussian noise to construct a noise coordinate and a target condition velocity field; the noise coordinates are input into a continuous flow matching prediction model, node features are extracted through affine transformation modulation, a prediction velocity field is obtained, soft atom type distribution is generated, and the expected Van der Waals radius of each atom type is calculated; calculating flow matching loss through a prediction velocity field and a target condition velocity field, calculating a geometric collision penalty term in combination with an expected Van der Waals radius and a noise coordinate, and constructing a total loss function training model parameter; and defining an ordinary differential equation by using the trained parameters for solving, and outputting a three-dimensional molecular structure file. According to the method, atom space overlapping is inhibited, and the physical rationality and chemical effectiveness of generated molecules are improved.

The invention discloses a computer-aided drug screening method, system or device based on FBXO2 and PKM2. The invention provides a brand-new method, system or equipment for screening oral squamous cell carcinoma treatment drugs based on FBXO2 and PKM2, provides a tool for new drug development and clinical application for treatment of oral squamous cell carcinoma, and has a wide application prospect.

The invention relates to the technical field of machine learning and traditional Chinese medicine research and development, and discloses a traditional Chinese medicine compound screening method based on machine learning, which comprises the following steps: carrying out structure entropy pre-detection on an unknown compound to filter a sample with structure loss, projecting the sample to a structured feature space which is defined by a plurality of prototype prescriptions and has monarch, minister, assistant and guide roles, generating a prototype space projection vector; according to the method, a feature representation normal form is constructed, the internal compatibility of the compound is intelligently translated into structured input which can be understood by a machine learning model, and therefore the reliability of the compound is improved, the reliability of the compound is improved, and the reliability of the compound is improved. The classical example-based analogy interpretability is realized, meanwhile, the judgment capability of the screening system on the self-cognitive boundary is also improved, and the prescription innovation opportunity can be actively identified and protected.

The invention belongs to the field of medical technology analysis, and discloses an analysis method and system for revealing a hidden binding pocket of a drug target, and the method comprises the steps: firstly obtaining a representative conformation metastable state of a target protein through conventional molecular dynamics simulation and clustering analysis; secondly, constructing a Markov state model to analyze a dynamic transformation rule between conformations; carrying out enhanced sampling by adopting meta-dynamics, and deeply exploring a rare conformation space; and finally, constructing a free energy landscape to quantitatively evaluate the relative stability of the conformation, and identifying a hidden binding pocket in the stable rare conformation. According to the method, the limitation of a single calculation means is overcome, a full-chain calculation system of dynamic conformation analysis-hidden cavity feature mining-novel ligand rational design is constructed, and the formation mechanism and potential druggability of the hidden pocket can be comprehensively revealed from the two dimensions of dynamics and thermodynamics; and an efficient and accurate calculation framework is provided for research and development of innovative drugs targeting difficult drug targets.

A molecular structure prediction method based on a multi-granularity graph neural network comprises the steps of data set preprocessing, multi-granularity level data feature construction, multi-granularity graph neural network construction, multi-granularity graph neural network training, multi-granularity graph neural network verification and multi-granularity graph neural network testing. The key connection relation between atoms, the incidence relation of substructure keys and graph-level global feature representation are determined in the molecular graph, and the problem of local information loss in graph representation learning is effectively relieved; a message passing mechanism of graph neural sub-networks with different granularities is improved, a multi-granularity molecular graph data structure is trained, unique information of each hierarchical molecular structure is fully utilized, and the modeling capability of a model for a complex chemical structure is enhanced. The method has the advantages of being high in prediction accuracy, reducing errors, relieving local information loss existing in the prediction method, being good in prediction interpretability and the like, and can be applied to the technical fields of drug discovery, molecular property prediction and the like.

Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for predicting toxicity of a molecule. In one aspect, a method comprises: obtaining data identifying an input molecule; generating data defining a toxicity analysis tree for the input molecule; and processing the toxicity analysis tree to generate a respective toxicity score for each of a plurality of molecule fragments in the input molecule that characterizes an impact of the molecule fragment on a toxicity of the input molecule.

The invention relates to the technical field of image analysis, in particular to a targeted drug curative effect prediction method based on image recognition, which comprises the following steps: acquiring tissue images and nuclear morphological parameters by a microscope, establishing a database in combination with transcripts, extracting an injury area, recognizing image features through a convolutional neural network, and constructing a prediction model; and inputting candidate drug molecular structures for molecular docking, calculating a repair progress by combining animal verification to establish a curative effect model, predicting drug scores and response time based on the curative effect model to generate a ranking list, screening high-score drug cells, verifying monitored survival, comparing, predicting and outputting a result. The method comprises the following steps: extracting a cell nucleus form, revealing a relation between damage and molecular abnormality in combination with a transcriptome, identifying a target spot corresponding to an abnormal mode and pathological change through deep learning, performing affinity prediction and animal verification on a drug structure, quantifying the repair progress by adopting image difference, and evaluating the curative effect with two dimensions of structure and function. And curative effect scores and response prediction are output to realize system sequencing, so that drug screening is more accurate and practical.

The invention relates to a UGT enzyme subtype substrate specificity prediction method and model. On the basis of a directional message passing neural network, graph structure characterization of a small molecule compound and features of specific protein binding sites of UGT enzyme are deeply fused, a bimodal prediction normal form of'molecule + protein binding sites' is designed, a deep learning model is constructed, conversion from compound center prediction to molecule-enzyme binding site comprehensive prediction is achieved, and the prediction accuracy is improved. And accurate classification prediction can be carried out on UGT enzyme substrates and non-substrates.

The invention belongs to the technical field of artificial intelligence algorithm and bioinformatics crossing, and relates to a drug interaction prediction method based on multi-modal molecular characterization. According to the method, through the edge perception GCNII architecture and the Hop2Token multi-hop coding mechanism, effective modeling of atomic-level and bond-level local environments and a cross-substructure high-order dependency relationship in drug molecules is realized, and the accuracy and robustness of drug interaction prediction are improved. According to the method, Mol2Vec and MolT5 cross-modal molecular characterization is integrated, fusion of molecular overall semantics and substructure grammar semantic association is achieved, and the generalization ability of the model to complex molecules and unknown medicine combinations is remarkably improved. According to the method, the dynamic feature screening algorithm driven by the SHAP value of the artificial intelligence technology is adopted for biological verification, the feature redundancy problem is effectively solved, the molecular biological information analysis processing calculation efficiency and the model transparency are improved, and the traceability of the prediction process is guaranteed.

The invention discloses a lead compound optimization method and system based on skeleton constraint and training enhancement, and belongs to the field of artificial intelligence drug discovery. The method comprises the following steps: performing structural treatment on an initial lead compound, extracting a growth skeleton structure, and pairing a protein pocket structure; inputting information of the skeleton structure and the protein pocket structure into a coding model based on a three-dimensional graph neural network for joint coding to obtain structure coding representation; on the basis of a Delete model, an atomic distance-based resampling mechanism and a hydrophobic group mask are introduced, and a molecular generation model is constructed; training and tuning a molecule generation model through staged pre-training and a knowledge enhancement fine tuning strategy so as to improve the structural accuracy, the binding activity and the druggability of generated molecules; and inputting the structure coding expression into a trained and optimized molecular generation model PocketGrow to generate optimized molecules, screening the generated optimized molecules, and outputting a lead compound with development potential.

The embodiment of the invention discloses a drug molecule discovery method and device, a medium and equipment, and the method comprises the steps: extracting an entity of an input text, recognizing the intention of the input text, and scheduling one or more processes in drug molecule discovery processes related to the entity according to an intention recognition result, so that a user only needs to give the input text, and the user experience is improved. The subsequent operation of the drug molecule discovery process can automatically schedule one or more processes in the drug molecule discovery processes related to the entity in the input text according to the intention result of the input text, so that a user is prevented from manually importing and exporting data between different processes, and the processing efficiency of drug molecule discovery is improved.

The invention discloses a drug relocation method and system based on heterogeneous knowledge and structure fusion, and belongs to the technical field of medical care informatics. The method comprises the following steps: constructing a biomedical domain knowledge heterogeneous graph; generating disease knowledge embedding and drug knowledge embedding corresponding to a target drug-disease pair based on the biomedical domain knowledge heterogeneous graph; generating disease structure embedding and drug structure embedding corresponding to the target drug-disease pair by constructing a drug-drug similarity network, a disease-disease similarity network and a drug-disease association network; and based on disease knowledge embedding, drug knowledge embedding, disease structure embedding and drug structure embedding, obtaining a drug relocation result. According to the method, complex biological network characteristics are accurately captured and complex entity information is finely modeled through an innovative drug relocation model, so that accurate drug relocation is realized.

The invention discloses a multi-target drug molecule generation model construction method and a multi-target drug design method, and relates to computer drug design and bioinformatics. Determining a corresponding two-dimensional molecular map based on the SMILES sequence; the fully-connected pharmacophore diagram and the two-dimensional molecular diagram are used as input of a GatedGCN module, each atomic node in the two-dimensional molecular diagram is connected with all pharmacophore nodes in the fully-connected pharmacophore diagram in message transmission, and information exchange between different nodes is achieved; the masked SMILES sequence serves as the input of an encoder, and the decoder generates an SMILES sequence conforming to pharmacophore characteristics in an autoregression mode; freezing the network parameters of the GatedGCN module and the encoder; and training the multi-target drug molecule generation model through the elite multi-target molecule set, and reversely optimizing and updating decoder network parameters according to an output result. According to the method, the model fully learns the multi-target molecular structure characteristics, and the multi-target drug molecule generation accuracy is improved.

The invention provides a diversity maintenance and deduplication screening method and system for drug candidate molecules of a drug-loaded corneal contact lens, and relates to the technical field of artificial intelligence and candidate molecule generation and screening. The method comprises the steps that after density perception screening, evolutionary memory comparison, gradient sensitivity evaluation and non-dominated sorting screening are sequentially carried out on a pre-obtained original candidate molecular solution set, candidate molecular solutions are reserved as an optimized candidate subset of a current iteration period and used for participating in subsequent fitness reevaluation and updating of next-generation generator parameters; and repeating the above process until a preset number of loop iterations is reached, and then stopping. According to the method, a quadruple cooperation mechanism of density perception, evolutionary memory, gradient sensitivity and non-dominated sorting is constructed, so that adaptive screening and diversity maintenance of a candidate molecular solution set in an iteration process are realized, and the problems of insufficient exploration and local optimum caused by candidate convergence in the prior art are effectively solved.