US Patent Application 17749942. METHOD, ELECTRONIC DEVICE, AND COMPUTER PROGRAM PRODUCT FOR MOLECULAR DOCKING simplified abstract
METHOD, ELECTRONIC DEVICE, AND COMPUTER PROGRAM PRODUCT FOR MOLECULAR DOCKING
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METHOD, ELECTRONIC DEVICE, AND COMPUTER PROGRAM PRODUCT FOR MOLECULAR DOCKING - A simplified explanation of the abstract
- This abstract for appeared for US patent application number 17749942 Titled 'METHOD, ELECTRONIC DEVICE, AND COMPUTER PROGRAM PRODUCT FOR MOLECULAR DOCKING'
Simplified Explanation
This abstract describes a method, electronic device, and computer program for molecular docking. Molecular docking is a process used in drug discovery to predict how two molecules will bind together. The method involves determining feature representations for two molecules, identifying a candidate region for docking based on these representations, and then calculating the docking result for each candidate position within this region. This approach allows for a more efficient computation by focusing on a specific area of interest rather than the entire region.
Original Abstract Submitted
Embodiments of the present disclosure provide a method, an electronic device, and a computer program product for molecular docking. The method includes: determining a first feature representation characterizing a first molecule and a second feature representation characterizing a second molecule; determining a candidate region for the first molecule based at least on the first feature representation and the second feature representation, the candidate region comprising multiple candidate positions for docking the first molecule with the second molecule; and for each candidate position of the multiple candidate positions, determining a result of docking the first molecule with the second molecule at the candidate position. With the solution of the present disclosure, it is possible to calculate the docking result for the candidate region for the first molecule rather than the entire region, thereby reducing the amount of computation.
