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PMID: 15031495 Published · ppublish English Journal Article Research Support, U.S. Gov't, Non-P.H.S. Research Support, U.S. Gov't, P.H.S. Review

The many roles of computation in drug discovery.

Science (New York, N.Y.) ·Vol. 303 ·No. 5665 ·2004-03-19 ·Pages 1813-8

Jorgensen WL

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.

MeSH Terms
Computer Simulation Computers Drug Design Drug Evaluation, Preclinical Ligands Models, Molecular Molecular Structure Pharmaceutical Preparations Protein Binding Proteins/metabolism Software
Chemicals
Ligands Pharmaceutical Preparations Proteins
Authors & Affiliations
1 authors, click to expand affiliations / ORCID
Jorgensen William L
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA. [email protected]
Article Info
Journal
Science (New York, N.Y.)
Abbr.
Science
ISSN
1095-9203
DOI
10.1126/science.1096361
Email
[email protected]
Published
2004-03-19
Pages
1813-8
Language
English
Region
United States
NLM ID
0404511
Subset
IM
External Links
PubMed source DOI: 10.1126/science.1096361 View journal details
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