An artificial intelligence-based (AI-based) drug molecule processing method and apparatus, an electronic device, a computer-readable storage medium, and a computer program product are provided. The method includes: determining a plurality of candidate drug molecules for a target protein; performing activity prediction based on the plurality of candidate drug molecules and the target protein, to obtain activity information of each candidate drug molecule; performing homology modeling on the target protein, to obtain a reference protein having a structure homologous with that of the target protein; performing molecular docking based on the reference protein and the plurality of candidate drug molecules, to obtain molecular docking information of each candidate drug molecule; and screening the plurality of candidate drug molecules based on the activity information of each candidate drug molecule and the molecular docking information of each candidate drug molecule, to obtain target drug molecules for the target protein.

An artificial intelligence-based (AI-based) drug molecule processing method and apparatus, an electronic device, a computer-readable storage medium, and a computer program product are provided. The method includes: determining a plurality of candidate drug molecules for a target protein; performing activity prediction based on the plurality of candidate drug molecules and the target protein, to obtain activity information of each candidate drug molecule; performing homology modeling on the target protein, to obtain a reference protein having a structure homologous with that of the target protein; performing molecular docking based on the reference protein and the plurality of candidate drug molecules, to obtain molecular docking information of each candidate drug molecule; and screening the plurality of candidate drug molecules based on the activity information of each candidate drug molecule and the molecular docking information of each candidate drug molecule, to obtain target drug molecules for the target protein.

A method of generating a chemical structure performed by a neural network device includes receiving a target property value and a target structure characteristic value; selecting first generation descriptors; generating second generation descriptors; determining, using a first neural network of the neural network device, property values of the second generation descriptors; determining, using a second neural network of the neural network device, structure characteristic values of the second generation descriptors; selecting, from the second generation descriptors, candidate descriptors that satisfy the target property value and the target structure characteristic value; and generating, using the second neural network of the neural network device, chemical structures for the selected candidate descriptors.

A method of generating a chemical structure performed by a neural network device includes receiving a target property value and a target structure characteristic value; selecting first generation descriptors; generating second generation descriptors; determining, using a first neural network of the neural network device, property values of the second generation descriptors; determining, using a second neural network of the neural network device, structure characteristic values of the second generation descriptors; selecting, from the second generation descriptors, candidate descriptors that satisfy the target property value and the target structure characteristic value; and generating, using the second neural network of the neural network device, chemical structures for the selected candidate descriptors.

The invention belongs to the technical field of drug crystal analysis, and particularly relates to a drug crystal structure landscape analysis system and a landscape analysis method thereof. The drug crystal structure landscape analysis system calls a cloud computing interface to calculate the energy of input crystals through an algorithm deployed in the cloud in advance, and an energy-density space group landscape array diagram of the crystals is generated according to the computation results returned; and analysis is selectively carried out as needed, result reports arc analyzed and summarized as a final report, and the final report is converted into a text document. The drug crystal structure landscape analysis system and the landscape analysis method thereof satisfy the drug crystal structure analysis requirements in the new technology background, and can analyze a large quantity of crystals which are formed by a certain drug molecule and have different structures.

This disclosure provides a system and method for user interaction in complex web 3D scenes, including a receiving module, a transmission module and a 3D model module. The receiving module receives molecular data. The transmission module analyzes the received molecular data and then enters the two branch modules at the same time. The branch modules include: a view layer unit: processing browser rendering and 3D model construction, the data generated by the branch will finally be presented on the browser page; a data layer unit: processing 3D picking-related business logic, and establishing a list of related model index information for atoms and covalent bonds in molecular data. The 3D model module: establishes a one-to-one correspondence between color and 3D model. This invention simplifies the display model of the molecule for the picking of web 3D molecular visualization and reduces the computational cost of the model data on the rendering.

This disclosure provides a system and method for user interaction in complex web 3D scenes, including a receiving module, a transmission module and a 3D model module. The receiving module receives molecular data. The transmission module analyzes the received molecular data and then enters the two branch modules at the same time. The branch modules include: a view layer unit: processing browser rendering and 3D model construction, the data generated by the branch will finally be presented on the browser page; a data layer unit: processing 3D picking-related business logic, and establishing a list of related model index information for atoms and covalent bonds in molecular data. The 3D model module: establishes a one-to-one correspondence between color and 3D model. This invention simplifies the display model of the molecule for the picking of web 3D molecular visualization and reduces the computational cost of the model data on the rendering.

There is described a neural network system for generating a graph, the graph comprising a set of nodes and edges. The system comprises one or more neural networks configured to represent a probability distribution over sequences of node generating decisions and/or edge generating decisions, and one or more computers configured to sample the probability distribution represented by the one or more neural networks to generate a graph.

A computer system and computational method for determining optimal solid-state methods for synthesis of an inorganic material that results in an output of recommended synthetic methods that can be implemented based on the recommendation. The method involves inputting a target inorganic material, querying structural data and thermodynamic data for the target inorganic material and reactant inorganic materials that can be used for its synthesis, enumerating possible synthetic reactions to construct a synthesis reaction database with a viable subset of the possible synthetic methods. The program generates a nucleation barrier metric and a competition metric that are combined to provide a recommendation of the synthetic procedures to the target inorganic material.

A computer system and computational method for determining optimal solid-state methods for synthesis of an inorganic material that results in an output of recommended synthetic methods that can be implemented based on the recommendation. The method involves inputting a target inorganic material, querying structural data and thermodynamic data for the target inorganic material and reactant inorganic materials that can be used for its synthesis, enumerating possible synthetic reactions to construct a synthesis reaction database with a viable subset of the possible synthetic methods. The program generates a nucleation barrier metric and a competition metric that are combined to provide a recommendation of the synthetic procedures to the target inorganic material.