The in silico world of virtual libraries

Drug Discovery Today

Volumn 5, Issue 8, 2000, Pages 326-336

  Leach, Andrew R ^a   Hann, Michael M ^a  

^a GLAXOSMITHKLINE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMATION; DRUG DEVELOPMENT; DRUG SYNTHESIS; LIBRARY; METHODOLOGY; PHARMACOPHORE; REVIEW; STRUCTURE ACTIVITY RELATION; THEORY;

EID: 0034256065     PISSN: 13596446     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-6446(00)01516-6     Document Type: Review

References (41)

1. Drewry D.H., Young S.S. Approaches to the design of combinatorial libraries. Chemometr. Intell. Lab. Syst. 48:1999;1-20.
2. Agrafiotis D.K.et al. Advances in diversity profiling and combinatorial series design. Annu. Rep. Comb. Chem. Mol. Diversity. 2:1999;71-92.
3. Agrafiotis D.K.et al. Advances in diversity profiling and combinatorial series design. Mol. Diversity. 4:1999;1-22.
4. Spellmeyer D.C., Grootenhuis P.D.J. Recent developments in molecular diversity. Computational approaches to combinatorial chemistry. Annu. Rep. Med. Chem. 34:1999;287-296.
5. Bures M.G., Martin Y.C. Computational methods in molecular diversity and combinatorial chemistry. Curr. Opin. Chem. Biol. 2:1998;376-380.
6. Martin Y.C.et al. Quantifying diversity. Comb. Chem. Mol. Diversity Drug Discovery. 1998;369-385.
7. Brown R.D. Descriptors for diversity analysis. Perspect. Drug Des. Discovery. 7/8:1997;31-49.
8. Livingstone D. The characterisation of chemical structures using molecular properties. A survey. J. Chem. Inf. Comput. Sci. 40:2000;195-209.
9. Hann M., Green R. Chemoinformatics - a new name for an old problem? Curr. Opin. Chem. Biol. 3:1999;379-383.
10. Walters W.P.et al. Recognizing molecules with drug-like properties. Curr. Opin. Chem. Biol. 3:1999;384-387.
11. Clark D.E., Pickett S.D. Computational methods for the prediction of drug-likeness. Drug Discovery Today. 5:2000;49-58.
12. Rishton G.M. Reactive compounds and in vitro false positives in HTS. Drug Discovery Today. 2:1997;382-384.
13. Lipinski C.A.et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 23(1-3):1997;3-25.
14. Sadowski J., Kubinyi H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 41:1998;3325-3329.
15. Ajay A.et al. Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules? J. Med. Chem. 41:1998;3314-3324.
16. Gillet V.J.et al. Identification of biological activity profiles using substructural analysis and genetic algorithms. J. Chem. Inf. Comput. Sci. 38:1998;165-179.
17. Bailey N.et al. A convenient procedure for the solution phase preparation of 2-aminothiazole combinatorial libraries. Bioorg. Med. Chem. Lett. 6:1996;1409-1414.
18. Clark D.E., Westhead D.R. Evolutionary algorithms in computer-aided molecular design. J. Comput.-Aided Mol. Design. 10:1996;337-358.
19. Judson R. Genetic algorithms and their use in chemistry. Lipkowitz K.B., Boyd D.B. Reviews in Computational Chemistry (Vol. 10). 1997;1-73 VCH Publishers.
20. Gillet V.J.et al. Selecting combinatorial libraries to optimize diversity and physical properties. J. Chem. Inf. Comput. Sci. 39:1999;169-177.
21. Brown R.D., Martin Y.C. Designing combinatorial library mixtures using a genetic algorithm. J. Med. Chem. 40:1997;2304-2313.
22. Zheng W.et al. Rational combinatorial library design. 1. Focus-2D: A new approach to the design of targeted combinatorial chemical libraries. J. Chem. Inf. Comput. Sci. 38:1998;251-258.
23. Gillet V.J.et al. The effectiveness of reactant pools for generating structurally diverse combinatorial libraries. J. Chem. Inf. Comput. Sci. 37:1997;731-740.
24. Jamois E.A.et al. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets. J. Chem. Inf. Comput. Sci. 40:2000;63-70.
25. Shuker S.B.et al. Discovering high-affinity ligands for proteins: SAR by NMR. Science. 274:1996;1531-1534.
26. Bemis G.W., Murcko M.A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 39:1996;2887-2893.
27. Bemis G.W., Murcko M.A. Properties of known drugs. 2. Side chains. J. Med. Chem. 42:1999;5095-5099.
28. Lewell X.Q.et al. RECAP- retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Comput. Sci. 38:1998;511-522.
29. Gobbi A.et al. Developing an in-house system to support combinatorial chemistry. Perspect. Drug Des. Discovery. 7/8:1997;131-158.
30. Leach A.R.et al. Implementation of a system for reagent selection and library enumeration, profiling, and design. J. Chem. Inf. Comput. Sci. 39:1999;1161-1172.
31. Weininger D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 28:1988;31-36.
32. Leach A.R. Structure-based selection of building blocks for array synthesis via the World Wide Web. J. Mol. Graph. Model. 15:1997;158-160.
33. Sun Y.et al. CombiDOCK: structure-based combinatorial docking and library design. J. Comput.-Aided Mol. Design. 12:1998;597-604.
34. Kubinyi H. Combinatorial and computational approaches in structure-based drug design. Curr. Opin. Drug Discovery Dev. 1:1998;16-27.
35. Bohm H-J.et al. Combinatorial docking and combinatorial chemistry: design of potent non-peptide thrombin inhibitors. J. Comput.-Aided Mol. Design. 13:1999;51-56.
36. Jones G.et al. Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries. ACS Symp. Ser. 719:1999;271-291.
37. Braban M.et al. Reactivity prediction models applied to the selection of novel candidate building blocks for high-throughput organic synthesis of combinatorial libraries. J. Chem. Inf. Comput. Sci. 39:1999;1119-1127.
38. Downs G.M., Barnard J.M. Techniques for generating descriptive fingerprints in combinatorial libraries. J. Chem. Inf. Comput. Sci. 37:1997;59-61.
39. Martin Y.C. Challenges and prospects for computational aids to molecular diversity. Perspect. Drug Des. Discovery. 7/8:1997;159-172.
40. Teague S.J.et al. The design of lead-like combinatorial libraries. Angew. Chem., Int. Ed. Engl. 38:1999;3743-3748.
41. Selway C.N., Terrett N.K. Parallel-compound synthesis: methodology for accelerating drug discovery. Bioorg. Med. Chem. 4:1996;645-654.