Fig. 4
From: ReMODE: a deep learning-based web server for target-specific drug design
The analysis result of the generated molecules. A The t-SNE distributions of EGFR PKIs (orange) and generated molecules (blue, top 2000 molecules ranked by the docking scores, the lighter the color, the more negative the Vina docking score). The right points refer to the top 15 molecules ranked by the docking scores, the red part in these molecules are the active scaffolds reported (checked on SciFinder); B the docking conformation of these 15 molecules (green) and EGFR PKIs (blue, PDB IDs:4ZTQ, 4ZTR, 4ZTS, 5AAD, 5AAE, 5AAF, 4JBO, 4JBP, 4JBQ, 4DEA, 4DEB, and 4DED); C the protein–ligand interaction fingerprint of generated molecules (green) and EGFR PKIs (blue) to protein pocket