Abstract
An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advanced methods for determining protein-ligand binding.
Publication types
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Research Support, U.S. Gov't, Non-P.H.S.
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Research Support, U.S. Gov't, P.H.S.
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Review
MeSH terms
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Computer Simulation*
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Computers
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Drug Design*
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Drug Evaluation, Preclinical*
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Ligands
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Models, Molecular
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Molecular Structure
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Pharmaceutical Preparations*
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Protein Binding
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Proteins / metabolism
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Software*
Substances
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Ligands
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Pharmaceutical Preparations
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Proteins