This application provides a virtual
drug screening method, a target computing device, and a storage medium, relating to the field of
drug screening technology. The method includes: dividing all small
drug molecules into multiple groups of small molecules based on the total number of target accelerators included in multiple computing nodes; encoding a group of small molecules corresponding to each computing node within each group of small molecules to obtain a
molecular vector; encoding
protein pockets in the target target to obtain a pocket vector; determining multiple candidate small molecules similar to the target target from the drug molecules included in the
target drug molecule
library based on the pocket vectors and molecular vectors; and using a physical
simulation method to determine highly active small molecules that stably bind to the target target from the multiple candidate small molecules. In this application, multiple groups of small molecules with consistent data amounts are allocated to
multiple target accelerators to avoid
wasting computing resources due to idle target accelerators, thereby improving the screening efficiency of small molecules.