Fig. 4: Computational validation of VideoMol-predicted drugs on human beta-secretase 1 (BACE1).
From: A molecular video-derived foundation model for scientific drug discovery
a The 4IVS crystal structure of BACE1. The gray tetragon represents the area of the docking pocket. The grid score is calculated by Dock6.10 (the smaller, the better). b Top 20 drugs prioritized by VideoMol and ImageMol to be active against the BACE1 target. The x-axis and y-axis represent the drug and the predicted probability (inhibitors), respectively. Green and blue represent ImageMol’s drugs and VideoMol’s drugs respectively. Minus/plus signs indicate whether a predicted drug is supported by existing experimental data from publish literatures. c The docking results of the Top 20 drugs predicted by VideoMol. The x-axis and y-axis represent the index and grid scores of the drug respectively. Light blue and light orange areas indicate worse and better grid scores than the 4IVS (grid score = −52.47), respectively. d Docking examples of 6 drugs (Gonadorelin, Angiotensin II, Edotreotide gallium Ga-68, Cyanocobalamin, Isavuconazonium and Elbasvir) with the best grid scores. The numerical value in the bracket represents the grid score. The molecular structures shown here can be found in Supplementary Dataset 1. Source data are provided as a Source Data file.
