The invention discloses a
drug molecule
virtual screening method based on combination mode analysis, and belongs to the field of
artificial intelligence drug discovery. Using PLIP to calculate binding
modes between the to-be-screened target and the small molecules, performing coding, using a
DBSCAN algorithm to cluster the binding
modes, and identifying compound populations of similar binding
modes; in the screening stage, two key indexes are introduced: an
energy index is formed according to a
hydrogen bond compensation number and an AutoDock Vina
score, the correlation between related residues and key site alpha carbon atoms in a binding mode is used as an
activity index for evaluating the binding stability and characteristic activity between a target and a
small molecule, and multi-target frontier analysis is performed on candidate molecules; according to the method, the efficiency and precision of
virtual screening are remarkably improved, detailed analysis on
intermolecular interaction is enhanced, the method is suitable for small-scale and large-scale
molecular screening, the
drug research and development cost is reduced, the drug research and development time is shortened, the diversity of
virtual screening results is enriched, and
potential candidate molecules are provided for subsequent experiments.