Fig. 7
From: Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors
Different binding scores for designed molecules generated from ZINC5814210. A The docking conformation of 15 designed molecules were evaluated using different scoring methods (including Autodock Vina, AutoDock4, graphDelta, MM/GBSA, and MM/PBSA). Each score was min–max normalized (0–1) and averaged (Avg. Score). B Molecular Docking result of C07 in MEK1. The carbon atoms of C07 are shown in blue and the beta sheet region (Ala16-Val22, and Lys37) that contacts with C07 is shown in cyan. The X-ray crystal structure of human MEK1 (PDB ID: 3V01) was used for docking