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.
MeSH terms
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Algorithms*
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Amino Acid Sequence
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Carbohydrate Sequence
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Carbolines / chemistry
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Deoxyribose / chemistry
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Drug Design
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Electrochemistry
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Enkephalin, Leucine / chemistry
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Maltose / chemistry
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Models, Genetic*
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Models, Molecular*
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Molecular Conformation
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Molecular Sequence Data
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Morphine / chemistry
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N-Methylaspartate / chemistry
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Peptides, Cyclic / chemistry
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Receptors, GABA-A / chemistry
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Receptors, GABA-A / metabolism
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Selection, Genetic
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Trimethoprim / chemistry
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gamma-Aminobutyric Acid / analogs & derivatives
Substances
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Carbolines
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Peptides, Cyclic
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Receptors, GABA-A
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Deoxyribose
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gamma-Aminobutyric Acid
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Enkephalin, Leucine
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N-Methylaspartate
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Maltose
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Morphine
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Trimethoprim