New method for fast and accurate binding-site identification and analysis

Chemical Biology and Drug Design

Volumn 69, Issue 2, 2007, Pages 146-148

  Halgren, Tom ^a  

^a SCHRÖDINGER INC   (United States)

Author keywords

Drug design; Molecular recognition; Protein protein interaction; Structure based drug design; Virtual screening

Indexed keywords

LEAD; LIGAND; PROTEIN;

ARTICLE; DRUG ACTIVITY; DRUG BINDING SITE; DRUG DESIGN; INFORMATION; LIGAND BINDING; MOLECULAR DOCKING; PRIORITY JOURNAL; PROSPECTIVE STUDY; PROTEIN BINDING; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; QUANTITATIVE ANALYSIS; TECHNIQUE; VALIDATION PROCESS;

BINDING SITES; DRUG DESIGN; PREDICTIVE VALUE OF TESTS; PROTEINS; SEQUENCE ANALYSIS, PROTEIN; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 33947420470     PISSN: 17470277     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2007.00483.x     Document Type: Article

References (4)

1. Friesner R.A., Banks J.L., Murphy R.B., Halgren T.A., Klicic J.J., Mainz D.T., Repasky M.P., Knoll E.H., Shelley M., Perry J.K., Shaw D.E., Francis P., Shenkin P.S. (2004) Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem;47:1739-1749.
2. Halgren T.A., Murphy R.B., Friesner R.A., Beard H.S., Frye L.L., Pollard W.T., Banks J.L. (2004) Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J Med Chem;47:1750-1759.
3. Wang R., Fang X., Lu Y., Wang S. (2004) The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures. J Med Chem;47:2977-2980.
4. Friesner R.A., Murphy R.B., Repasky M.P., Frye L.L., Greenwood J.R., Halgren T.A., Sanschagrin P.C., Mainz D.T. (2006) Extra precision Glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J Med Chem;49:6177-6196.