Genetic Algorithms for BIOISOSTERIC Structure Generation

Created: 2018-11-06 06:42:15

Genetic algorithm workflow to generate novel structures by recombination and mutation and that uses an ML model as a fitness function. Both the fitness function and the fingerprints modified in the model should be the same. ML model cannot have any descriptors other than given fingerprint.

Reverse molecular mapping/generation is not part of this workflow and can be done by creating a large Structure-FP database.

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