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Molecular recognition using a binary genetic search algorithm.

A W Payne·R C Glen
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Abstract

A genetic algorithm has been devised and applied to the problems of molecular similarity, pharmacophore elucidation, and determination of molecular conformation. The algorithm is based on a binary representation of molecular position and conformation. Using the genetic operators, crossover, mutation, and selection near optimum conformations and orientations of molecules may be determined which best-fit defined constraints. The constraints may be any useful function for example, intermolecular or intramolecular distances, electrostatic potential on a surface, or volume overlap. Problems with up to 30 degrees of freedom have been tackled successfully.

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AlgorithmsAmino Acid SequenceCarbohydrate SequenceCarbolinesDeoxyriboseDrug DesignElectrochemistryEnkephalin, LeucineMaltoseModels, GeneticModels, MolecularMolecular ConformationMolecular Sequence DataMorphineN-MethylaspartatePeptides, CyclicReceptors, GABA-ASelection, GeneticTrimethoprimgamma-Aminobutyric AcidJournal Article

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A W Payne, R C Glen. 1993. Molecular recognition using a binary genetic search algorithm.. https://doi.org/10.1016/0263-7855(93)87001-l

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