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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.

Original publication





Journal of molecular graphics

Publication Date





74 - 123


Management Services Division, Wellcome Research Laboratories, Beckenham, Kent, UK.


gamma-Aminobutyric Acid, Morphine, Carbolines, Trimethoprim, Peptides, Cyclic, Deoxyribose, Maltose, N-Methylaspartate, Enkephalin, Leucine, Receptors, GABA-A, Selection (Genetics), Amino Acid Sequence, Carbohydrate Sequence, Molecular Conformation, Drug Design, Electrochemistry, Algorithms, Models, Genetic, Models, Molecular, Molecular Sequence Data