Fig. 1
From: AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
A process-flow diagram of the AutoGrow4 algorithm. Three independent seed pools are formed from the high-scoring and diverse compounds of generation n - 1. These are used to create the next generation of compounds (n) via elitism, mutation, and crossover. Compounds are converted to 3D using Gypsum-DL, converted to a dockable file format (e.g., PDBQT), docked, (re)scored, and ranked according to the fitness function