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… chains or explicit water molecules will take longer) the number of GA runs per ligand whether or not "allow early termination" is switched on the chosen GA …
… from the default settings used in GOLD. These are (MOE v.s. standalone GOLD): Number of GA runs: 30 v.s. 10 Diverse Solutions: on v.s. off Flexible ligand ring …
Why is there a discrepancy between the final fitness score and the calculated fitness score (from individual terms) of a docking performed using the GOLD API?
… , the fitness is not always recalculated, but sometimes simply copied if no changes have been made to an individual during a previous iteration of the GA …
… GOLD determines solutions.GOLD uses a Genetic Algorithm (GA) for protein ligand docking which works as follows: A population of potential solutions (i.e. possible …
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