Selecting combinatorial libraries to optimize diversity and physical properties

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 1, 1999, Pages 169-177

  Gillet, Valerie J ^a   Willett, Peter ^a   Bradshaw, John ^b   Green, Darren V S ^b  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b GLAXOSMITHKLINE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 15844383852     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980332b     Document Type: Article

References (12)

1. Dunbar, J. Jr.; Cluster-Based Selection. Perspect. Drug Discov. Design 1997, 7/8, 51-63.
2. Lajiness, M. S. Dissimilarity-Based Compound Selection Perspect. Drug Discov. Design 1997, 7/8, 65-84.
3. Mason, J. S.; Pickett, S. D. Partition-Based Selection Perspect. Drug Discov. Design 1997, 7/8, 85-114.
4. Combinatorial Chemistry; Czarnik, A. W.; DeWitt, S. H., Eds. American Chemical Society: Washington, 1997.
5. Willett, P. Computational Tools for the Analysis of Molecular Diversity Perspect. Drug Discov. Design 1997, 7/8, 1-11.
6. Martin, E. J.; Blaney, J. M.; Siani, M. A.; Spellmeyer, D. C.; Wong, A. K.; Moos, W. H. Measuring Diversity; Experimental Design of Combinatorial Libraries for Drug Discovery. J. Med. Chem. 1995, 38, 1431-1436.
7. Gillet, V. J.; Willett, P.; Bradshaw, J. The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 1997, 37, 731-740.
8. Gillet, V. J.; Willett, P.; Bradshaw, J. Identification Of Biological Activity Profiles Using Substructural Analysis And Genetic Algorithms. J. Chem. Inf. Comput. Sci. 1998, 38, 165-179.
9. Goldberg, D. E. Genetic Algorithms in Search, Optimisation, and Machine Learning; Addison-Wesley: Reading, MA, 1989.
10. Clark, D. E.; Westhead, D. R. Evolutionary Algorithms in Computer-Aided Molecular Design. J. Comput.-Aid. Mol. Design 1996, 10, 337-358.
11. Sheridan, R. P.; Kearsley, S. K. Using a Genetic Algorithm to Suggest Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 1995, 35, 310-320.
12. Weber, L.; Wallbaum, S.; Broger, C.; Gubernator, K. Optimization of the Biological Activity of Combinatorial Libraries by a Genetic Algorithm. Angew. Chem. Int. Ed., Engl. 1995, 34, 2280-2282.