What are the optimal numbers of mutations and crossovers etc.?

[Christian]

Hello,
I’m just dealing with the adjustment of AutoGrow’s parameters regarding the genetic algorithm. According to the defaults, these look like
"number_of_mutants_first_generation": 10,
"number_of_crossovers_first_generation": 10,
"number_of_mutants": 3,
"number_of_crossovers": 3,
"number_elitism_advance_from_previous_gen": 3,
"top_mols_to_seed_next_generation": 5,
"diversity_mols_to_seed_first_generation": 3,
"diversity_seed_depreciation_per_gen": 0,
Are these the optimal values? Do they depend from the size of the starting set? I am just working with 32 compounds.
Thank you very much for any suggestions!
With best regards
Christian

[Jacob Durrant]

Hi Christian. Thanks for all your interest in AutoGrow. Unfortunately, the ideal settings will depend very much on the initial population of ligands, both in terms of numbers and available chemical moieties where optimizing fragments can be added. I’d recommend trying a few different settings to see which one gives the best results. Take care.

[Author]

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