this is for holding javascript data
David Koes Deleted File
about 8 years ago
Commit id: 882a81f6815317b04b4618ef61eb03c22bc3f820
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AutoGrow 3.0 attempts to optimize candidate ligands for an improved binding affinity and other druglike properties. It also introduces some chemical intuition into the automated optimization procedure.AutoGrow 3.0 is an evolutionary algorithm that deals not only with a single ligand, but with populations of ligands. These populations are split into "generations." Three operators called mutation, crossover, and selection apply on each generation. After creation of a generation of compounds, the selection operator is applied to recognize the ligands that are the most "fit." Finally, the remained compounds are subsequently docked into the receptor of interest using AutoDock Vina.
