Molecular recognition using a binary genetic search algorithm.
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.
Management Services Division, Wellcome Research Laboratories, Beckenham, Kent, UK.
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Payne
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Glen
D000465:Algorithms; D000595:Amino Acid Sequence; D002240:Carbohydrate Sequence; D002243:Carbolines / Q000737:chemistry; D003855:Deoxyribose / Q000737:chemistry; D015195:Drug Design; D004563:Electrochemistry; D004743:Enkephalin, Leucine / Q000737:chemistry; D008320:Maltose / Q000737:chemistry; D008957:Models, Genetic; D008958:Models, Molecular; D008968:Molecular Conformation; D008969:Molecular Sequence Data; D009020:Morphine / Q000737:chemistry; D016202:N-Methylaspartate / Q000737:chemistry; D010456:Peptides, Cyclic / Q000737:chemistry; D011963:Receptors, GABA-A / Q000737:chemistry / Q000378:metabolism; D012641:Selection, Genetic; D014295:Trimethoprim / Q000737:chemistry; D005680:gamma-Aminobutyric Acid / Q000031:analogs & derivatives
D002243:Carbolines; D010456:Peptides, Cyclic; D011963:Receptors, GABA-A; D003855:Deoxyribose; D005680:gamma-Aminobutyric Acid; D004743:Enkephalin, Leucine; D016202:N-Methylaspartate; D008320:Maltose; D009020:Morphine; D014295:Trimethoprim