Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 2, 2001, Pages 233-245

  Bajorath, Jürgen ^a,b  

^a ALBANY MOLECULAR RESEARCH INC   (United States)

^b UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG;

ARTICLE; CHEMICAL STRUCTURE; CLASSIFICATION; COMPUTER INTERFACE; DRUG SCREENING; METHODOLOGY; STATISTICS;

DRUG EVALUATION, PRECLINICAL; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; USER-COMPUTER INTERFACE;

EID: 0035292795     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0001482     Document Type: Article

References (15)

1. Johnson, M., Maggiora, G. M., Eds. Concepts and Applications of Molecular Similarity; John Wiley & Sons: New York, 1990.
2. Walters, W. P.; Stahl, M. T.; Murcko, M. A. Virtual screening-An overview. Drug Discovery Today 1998, 3, 160-178.
3. Kuntz, I. D. Structure-based strategies for drug design and discovery. Science 1992, 257, 1078-1082.
4. Antel, J. Integration of combinatorial chemistry and structure-based drug design. Curr. Opin. Drug Discoery Dev. 1999, 2, 224-233.
5. Gane, P. J.; Dean, P. M. Recent advances in structure-based rational drug design. Curr. Opin. Struct. Biol. 2000, 10, 401-404.
6. Livingstone, D. J. The characterization of chemical structures using molecular properties. A survey. J. Chem. Inf. Comput. Sci. 2000, 40, 195-209.
7. Xue, L.; Bajorath, J. Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb. Chem. High Throughput Screening 2000, 3, 363-372.
8. Glen, W. G.; Dunn, W. J.; Scott, D. R. Principal component analysis and partial least squares regression. Tetrahedron Comput. Methodol. 1989, 2, 349-376.
9. Pearlman, R. S.; Smith, K. M. Novel software tools for chemical diversity. Perspect. Drug Discovery Des. 1998, 9, 339-353.
10. Pearlman, R. S.; Smith, K. M. Metric validation and the receptor-relevant subspace concept. J. Chem. Inf. Comput. Sci. 1999, 39, 2835.
11. Barnard, J. M.; Downs, G. M. Clustering of chemical structures on the basis of two-dimensional similarity measures. J. Chem. Inf. Comput. Sci. 1992, 32, 644-649.
12. Mason, J. S.; Pickett, S. D. Partition-based selection. Perspect. Drug Discovery Des. 1997, 7/8, 85-114.
13. Bayley, M. J.; Willett, P. Binning schemes for partition-based compound selection. J. Mol. Graphics Modell. 1999, 17, 10-18.
14. Ward, J. H. Hierarchical grouping to optimize an objective function. J. Am. Stat. Assoc. 1963, 58, 236-244.
15. Jarvis, R. A.; Patrick, E. A. Clustering using a similarity measure based on shared nearest neighbors. IEEE Trans. Comput. 1973, C-22, 1025-1034.