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.
Journal of molecular graphics
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