Fig. 5
From: DockStream: a docking wrapper to enhance de novo molecular design
Selected top compounds generated from the experiments shown in Fig. 4. Epoch refers to the cycle in which they were observed, and corresponding docking scores (fitness scores for GOLD) are shown. a AutoDock Vina with RDKit and TautEnum against MK2 (PDB ID: 3KC3), b Glide with LigPrep against COX2 (PDB ID: 1CX2), c GOLD with RDKit and TautEnum against HDAC2 (PDB ID: 3MAX), d Hybrid with LigPrep against RXRα (PDB ID: 2P1T), and e. rDock with RDKit and TautEnum against TS (PDB ID: 1I00). ‘Known Actives’ docking scores (fitness scores for GOLD) from the DEKOIS 2.0 dataset are shown. [26]