Artificial intelligence-based compound processing method and apparatus, device, storage medium, and computer program product

An electronic device, comprising:

• a memory, configured to store executable instructions;
• and
• a processor, configured, when executing the executable instructions stored in the memory, to implement:
• obtaining an active compound for a target protein;
• performing compound generation processing on an attribute property of the active compound to obtain a first candidate compound;
• performing molecular docking processing on the active compound and the target protein to obtain molecular docking information respectively corresponding to a plurality of molecular conformations of the active compound;
• screening the plurality of molecular conformations based on the molecular docking information respectively to identify a second candidate compound corresponding to the active compound;
• mapping a molecular fingerprint of the first candidate compound to obtain a two-dimensional vector of the first candidate compound;
• constructing a two-dimensional chemical space having a plurality of grids based on the two-dimensional vector of the first candidate compound;
• mapping the first candidate compound to the two-dimensional chemical space;
• filtering the first candidate compound in the two-dimensional chemical space based on the accommodating space of each grid to obtain the filtered first candidate compound;
• and
• constructing a library of compounds for the target protein based on the filtered first candidate compound and the second candidate compound.

A non-transitory computer-readable storage medium, storing executable instructions, when executed by a processor, the executable instructions causing the processor to implement:

• obtaining an active compound for a target protein;
• performing compound generation processing on an attribute property of the active compound to obtain a first candidate compound;
• performing molecular docking processing on the active compound and the target protein to obtain molecular docking information respectively corresponding to a plurality of molecular conformations of the active compound;
• screening the plurality of molecular conformations based on the molecular docking information respectively to identify a second candidate compound corresponding to the active compound;
• mapping a molecular fingerprint of the first candidate compound to obtain a two-dimensional vector of the first candidate compound;
• constructing a two-dimensional chemical space having a plurality of grids based on the two-dimensional vector of the first candidate compound;
• mapping the first candidate compound to the two-dimensional chemical space;
• filtering the first candidate compound in the two-dimensional chemical space based on the accommodating space of each grid to obtain the filtered first candidate compound;
• and
• constructing a library of compounds for the target protein based on the filtered first candidate compound and the second candidate compound.