Design of a gene family screening library targeting G-protein coupled receptors

Journal of Molecular Graphics and Modelling

Volumn 23, Issue 1, 2004, Pages 15-21

  Lamb, Michelle L ^a   Bradley, Erin K ^a   Beaton, Graham ^a   Bondy, Steven S ^a   Castellino, Angelo J ^a   Gibbons, Paul A ^a   Suto, Mark J ^a   Grootenhuis, Peter D J ^a  

^a Deltagen Research Laboratories   (United States)

Author keywords

opioid receptor; Combinational library design; G protein coupled receptors; Gene family screening library; Pharmacophore

Indexed keywords

G-PROTEIN COUPLED RECEPTORS (GPCR); PHARMACOPHORE DESCRIPTORS;

DRUG PRODUCTS; ITERATIVE METHODS; PROTEINS;

GENES;

G PROTEIN COUPLED RECEPTOR; LIGAND; MU OPIATE RECEPTOR;

ARTICLE; GENE LIBRARY; GENE TARGETING; GENETIC SCREENING; MULTIGENE FAMILY; PHARMACOPHORE; PRIORITY JOURNAL;

COMBINATORIAL CHEMISTRY TECHNIQUES; DRUG DESIGN; GENE LIBRARY; LIGANDS; MOLECULAR STRUCTURE; MULTIGENE FAMILY; RECEPTORS, G-PROTEIN-COUPLED;

EID: 4344690637     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2004.03.001     Document Type: Article

References (27)

1. P.R. Caron, M.D. Mullican, R.D. Mashal, K.P. Wilson, M.S. Su, M.A. Murcko, Chemogenomics, a gene family approach to parallel drug discovery, Drug Discov. World Fall (2001) 57-62.
2. Frye S.V. Structure-activity relationship homology (SARAH): a conceptual framework for drug discovery in the genomic area. Chem. Biol. 6:1999;R3-R7
3. Patchett A.A., Nargund R.P. Privileged structures - an update. Ann. Rep. Med. Chem. 35:2000;289-298
4. Mason J.S., Morize I., Menard P.R., Cheney D.L., Hulme C., Labaudiniere R.F. New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. J. Med. Chem. 42:1999;3251-3264
5. Bradley E.K., Beroza P., Penzotti J.E., Grootenhuis P.D.J., Spellmeyer D.C., Miller J.L. A rapid computational method for lead evolution: description and application to α1-adrenergic antagonists. J. Med. Chem. 43:2000;2770-2774
6. Eksterowicz J.E., Evensen E., Lemmen C., Brady G.P., Lanctot J.K., Bradley E.K., Saiah E., Robinson L.A., Grootenhuis P.D.J., Blaney J.M. Coupling structure-based design with combinatorial chemistry: application of active site derived pharmacophores with informative library design. J. Mol. Graph. Model. 20:2002;469-477
7. Teig S.L. Informative libraries are more useful than diverse ones. J. Biomol. Screen. 3:1998;85-88
8. Bradley E.K., Miller J.L., Saiah E., Grootenhuis P.D.J. Informative library design as an efficient strategy to identify and optimize leads: application to cyclin-dependent kinase 2 antagonists. J. Med. Chem. 46:2003;4360-4364
9. Klabunde T., Hessler G. Drug design strategies for targeting G-protein-coupled receptors. Chem. Biol. Chem. 3:2002;928-944
10. MDL Drug Data Report, MDL Information Systems, San Leandro, CA.
11. McGregor M.J., Muskal S.M. Pharmacophore fingerprinting. 2. Application to primary library design. J. Chem. Inform. Comput. Sci. 40:2000;117-125
12. Menard P.R., Mason J.S., Morize I., Bauerschmidt S. Chemistry space metrics in diversity analysis, library design, and compound selection. J. Chem. Inform. Comput. Sci. 38:1998;1204-1213
13. Mallanack D.T., Pitt W.R., Gancia E., Montana J.G., Livingston D.J., Ford M.G., Whitley D.C. Selecting screening candidates for kinase and G protein-coupled receptor targets using neural networks. J. Chem. Inform. Comput. Sci. 42:2002;1256-1262
14. Schuffenhauer A., Zimmerman J., Stoop R., van der Vyver J.-J., Lecchini S., Jacoby E. An ontology for pharmaceutical ligands and its application for in silico screening and library design. J. Chem. Inform. Comput. Sci. 42:2002;947-955
15. Ajay, G.W. Bemis, M.A. Murcko, Designing libraries with CNS activity, J. Med. Chem. 42 (1999) 4942-4951.
16. Lipinski C.A., Lombardo F., Dominy B.W., Feeney P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 23:1997;3-25
17. Smellie A., Stanton R., Henne R., Teig S. Conformational analysis by intersection: CONAN. J. Comput. Chem. 24:2003;10-20
18. Wells T.N.C., Power C.A., Proudfoot A.E.I. Definition, function and pathophysiological significance of chemokine receptors. Trends Pharm. Sci. 19:1998;376-380
19. Miller J.L., Bradley E.K., Teig S.L. Luddite: an information-theoretic library design tool. J. Chem. Inform. Comput. Sci. 43:2003;47-54
20. Balakin K.V., Tkachenko S.E., Lang S.A., Okun I., Ivashchenko A.A., Savchuk N.P. Property-based design of a GPCR-targeted library. J. Chem. Inform. Comput. Sci. 42:2002;1332-1342
21. X.-C. Wang, J. Saunders, GPCR library design, Abstracts of Papers: 222nd ACS National Meeting, Chicago, IL, 26-30 August 2001.
22. Schiller P.W., Berezowski I., Nguyen T.M.-D., Schmidt R., Lemieux C., Chung N.N., Falcone-Hindley M.L., Yao W., Liu J., Iwama S., Smith A.B. III, Hirschmann R. Novel ligands lacking a positive charge for the δ- and μ-opioid receptors. J. Med. Chem. 43:2000;551-559
23. Teague S.J., Davis A.M., Leeson P.D., Oprea T.I. The design of leadlike combinatorial libraries. Angew. Chem. Int. Ed. Engl. 38:1999;3743-3748
24. Oprea T.I., Davis A.M., Teague S.J., Leeson P.D. Is there a difference between leads and drugs? A historical perspective. J. Chem. Inform. Comput. Sci. 41:2001;1308-1315
25. Hann M.M., Leach A.R., Harper G. Molecular complexity and its impact on the probability of finding leads for drug discovery. J. Chem. Inform. Comput. Sci. 41:2001;856-864
26. Daylight Chemical Information Software, Daylight Chemical Information Inc., Irvine, CA.
27. Poulain R., Horvath D., Bonnet B., Eckhoff C., Chapelain B., Bodinier M.-C., Deprez B. From hit to lead. Combining two complementary methods for focused library design. Application to μ opiate ligands. J. Med. Chem. 44:2001;3378-3390