Evaluation of ligand overlap by atomic parameters

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 2, 2001, Pages 446-450

  Wildman, Scott A ^a   Crippen, Gordon M ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENZYME; LIGAND; PROTEIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; DRUG DESIGN; METABOLISM; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

CHEMISTRY, PHYSICAL; DRUG DESIGN; ENZYMES; LIGANDS; MODELS, CHEMICAL; PROTEINS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0035263418     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0000880     Document Type: Article

References (12)

1. Kubinyi, H. QSAR and 3D QSAR in Drug Design Part 1: Methodology. Drug Discov. Today 1997, 2, 457-467. Kubinyi, H. QSAR and 3D QSAR in Drug Design Part 2: Applications and Problems. Drug Discov. Today 1997, 2, 538-546.
2. Kubinyi, H. QSAR and 3D QSAR in Drug Design Part 1: Methodology. Drug Discov. Today 1997, 2, 457-467. Kubinyi, H. QSAR and 3D QSAR in Drug Design Part 2: Applications and Problems. Drug Discov. Today 1997, 2, 538-546.
3. Martin, Y. C. In Designing Bioactive Molecules; Martin, Y. C., Willett, P., Eds.; American Chemical Society: Washington, DC, 1997; pp 121-148.
4. Martin, Y. C. 3D QSAR: Current Scope and Limitations. Perspect. Drug Discov. 1998, 12, 3-23.
5. Klebe, G. In 3D QSAR in Drug Design. Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM: Leiden, Netherlands, 1993; pp 173-199.
6. DePriest, S. A.; Mayer, D.; Naylor, C. B.; Marshall, G. R. 3D-QSAR of Angiotensin-Converting Enzyme and Thermolysin Inhibitors: A Comparison of CoMFA Models Based on Deduced and Experimentally Determined Active Site Geometries. J. Am. Chem. Soc. 1993, 115, 5372-5384. Waller, C. L.; Oprea, T. I.; Giolitti, A.; Marshall, G. R. Three-Dimensional QSAR of Himan Immunodeficiency Virus (I) Protease Inhibitors. 1. A CoMFA Study Employing Experimentally-Determined Alignment Rules. J. Med. Chem. 1993, 36, 4152-4160.
7. DePriest, S. A.; Mayer, D.; Naylor, C. B.; Marshall, G. R. 3D-QSAR of Angiotensin-Converting Enzyme and Thermolysin Inhibitors: A Comparison of CoMFA Models Based on Deduced and Experimentally Determined Active Site Geometries. J. Am. Chem. Soc. 1993, 115, 5372-5384. Waller, C. L.; Oprea, T. I.; Giolitti, A.; Marshall, G. R. Three-Dimensional QSAR of Himan Immunodeficiency Virus (I) Protease Inhibitors. 1. A CoMFA Study Employing Experimentally-Determined Alignment Rules. J. Med. Chem. 1993, 36, 4152-4160.
8. Jalaie, M.; Erickson, J. A. Homology Model Directed Alignment for Comparative Molecular Field Analysis: Application to Photosystem II Inhibitors. J. Comput. Aided Mol. Des. 2000, 14, 181-197.
9. Ewing, T. J. A.; Kuntz, I. D. Critical Evaluation of Search Algorithms for Automated Molecular Docking and Database Screening. J. Comput. Chem. 1997, 18, 1175-1189.
10. Wildman, S. A.; Crippen, G. M. Prediction of Physicochemical Parameters by Atomic Contributions. J. Chem. Inf. Comput. Sci. 1999, 39, 868-873.
11. Molecular Operating Environment, Version 2000.02; Chemical Computing Group, Inc.: Montreal, 2000.
12. Bairoch A. The ENZYME database in 2000. Nucleic Acids Res. 2000, 28, 304-305.