Fig. 7
From: Systemic evolutionary chemical space exploration for drug discovery
Evolutionary path of compound 2. (A–E) fragment binding poses of Compound 2 in generation 1-5. F binding pose of compound 2 and reference compound in the NADH/NAD+ binding pocket. The protein structure is shown in white cartoon. Compound 2 is shown in cyan stick. The reference compound is represented as white stick. Asp 174 is shown as lightblue stick. The adenine pocket is highlighted in a yellow circle. Vina score, RMSD(Å) of shared structure between two consecutive generations, and MW(Da) are provided