Skip to main content
Fig. 2 | Journal of Cheminformatics

Fig. 2

From: AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization

Fig. 2

Compound lineages from a lead-optimization run seeded with PARPi fragments, chosen to illustrate crossover and mutation operations. QVina2 was used for docking. To simplify presentation, we omit some intermediate steps such as changes in protonation states. a Olaparib recreated via crossover from two source fragments. The largest commonly shared substructure is highlighted in purple. b A high-scoring compound derived from a E7449 (known inhibitor) fragment illustrates the mutation operator

Back to article page