Fig. 8
From: LOGICS: Learning optimal generative distribution for designing de novo chemical structures
Binding site visualization with binding poses of PDB ligands and corresponding generated molecules. Using PyMol, the binding sites of (a) KOR protein structure (PDB ID: 4DJH) and (b) PIK3CA protein structure (PDB ID: 8EXL) are visualized. The ligands from each of the PDB entries are colored in grey. The generated molecules from LOGICS (cyan) having the similar scaffold as the PDB ligands are visualized. Molecular interactions between the compounds and the protein residues are shown in dotted lines, and the interacting residues' positions are specified