Kinase patent space visualization using chemical replacements

Journal of Medicinal Chemistry

Volumn 49, Issue 6, 2006, Pages 2103-2109

  Southall, Noel T ^a   Ajay, ^a  

^a Informatics Research   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GEFITINIB; NEW DRUG; PHOSPHOTRANSFERASE; PROTEIN KINASE INHIBITOR; SILDENAFIL; UNCLASSIFIED DRUG; US 2004 0082639; US 5981569; US 6002008; VARDENAFIL; WO 02 066445; WO 03 082290; WO 96 33980;

ARTICLE; DRUG IDENTIFICATION; DRUG POTENCY; DRUG STRUCTURE; DRUG SYNTHESIS; METHODOLOGY; PATENT; PRACTICE GUIDELINE; STRUCTURE ANALYSIS;

DATABASES, FACTUAL; DRUG DESIGN; DRUG INDUSTRY; MOLECULAR STRUCTURE; PATENTS; PHARMACEUTICAL PREPARATIONS; PHOSPHOTRANSFERASES; PRIVATE SECTOR;

EID: 33645412367     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm051201m     Document Type: Article

References (29)

1. Cohen, W. M., et al. NBER Work. Pap. Ser. 2000 (w7552).
2. Doggrell, S. A. Comparison of clinical trials with sildenafil, vardenafil and tadalafil in erectile dysfunction. Expert Opin. Pharmacother. 2005, 6, 75-84.
3. DOLPHIN, http://scientific.thomson.com/currentpatents/.
4. DerwentAnalytics, http://scientific.thomson.com/products/ derwentanalytics/.
5. Multiple articles in J. Chem. Inf. Comput. Sci. 1991, 31 (1).
6. Lynch, M. F.; Holliday, J. D. The Sheffield Generic Structures Project-a Retrospective Review J. Chem. Inf. Comput. Sci. 1996, 36, 930-936.
7. Downs, G. M.; Barnard, J. M. Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 1997, 37, 59-61.
8. Kitchen, D. B.; Stahura, F. L.; Bajorath, J. Computational techniques for diversity analysis and compound classification. Mini Rev. Med. Chem. 2004, 4, 1029-39.
9. Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 1996, 39, 2887-93.
10. Ajay; Bemis, G. W.; Murcko, M. A. Designing libraries with CNS activity. J. Med. Chem. 1999, 42, 4942-51.
11. Gedeck, P.; Willett, P. Visual and computational analysis of structure-activity relationships in high-throughput screening data. Curr. Opin. Chem. Bio. 2001, 5, 389-395.
12. Walters, P. The impact of in silico methods on lead discovery. PharmaDiscovery 2005, Washington, DC, May 10-12, 2005.
13. Agrafiotis, D. K. Stochastic proximity embedding. J. Comput. Chem. 2003, 24, 1215-21.
14. Nilakantan, R.; Bauman, N.; Dixon, J. S.; Venkataraghavan, R. Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors. J. Chem. Inf. Comput. Sci. 1987, 27, 82-85.
15. Raymond, J. W.; Gardiner, E. J.; Willett, P. Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm. J. Chem. Inf. Comput. Sci. 2002, 42, 305-316.
16. García, G. C.; Ruiz, I. L.; Gomez-Nieto, M. A. Step-by-Step Calculation of All Maximum Common Substructures through a Constraint Satisfaction Based Algorithm. J. Chem. Inf. Comput. Sci. 2004, 44, 30-41.
17. Lippert, R.; Fain, B.; Nguyen, T.; Southall, N. T.; Ajay. Graph matching and Connected and Disconnected Maximum Common Substructure Calculations. Manuscript in preparation.
18. GVK Biosciences, http://www.gvkbio.com.
19. Prous Integrity, http://www.prous.com/integrity/.
20. Willett, P.; Winterman, V.; Bawden, B. Implementation of nonhierarchic cluster analysis methods in chemical information systems: Selection of compounds for biological testing and clustering of substructure search output. J. Chem. Inf. Comput. Sci. 1986, 26, 109-118.
21. Sheridan, R. P. The Most Common Chemical Replacements in Drug-Like Compounds. J. Chem. Inf. Comput. Sci. 2002, 42, 103-108.
22. Molecular Design Drug Data Report, version 99.1, distributed by Molecular Design Ltd., San Leandro, CA.
23. ChemAxon, http://www.chemaxon.com/.
24. Koizumi, F., et al. Synergistic interaction between the EGFR tyrosine kinase inhibitor gefitinib ("Iressa") and the DNA topoisomerase I inhibitor CPT-11 (irinotecan) in human colorectal cancer cells. Int. J. Cancer 2004, 108, 464-72.
25. Ho, C. Y., et al. N-substituted tricyclic 3-aminopyrazoles as inhibitors for the treatment of cell proliferative disorders. U.S. Pat. Appl. 2004/0082639 A1.
26. Zhang, N., et al. MEK (MAPKK) inhibitors. Part 2: structure-activity relationships of 4-anilino-3-cyano-6,7-dialkoxyquinolines. Bioorg. Med. Chem. Lett. 2001, 11, 1407-1410.
27. Armistead, D. M., et al. Triazine kinase inhibitors. PCT Int. Appl. 1996, WO 01/25220 A1.
28. Barlaam, B., et al. New heterocyclic analogues of 4-(2-chloro-5- methoxyanilino)quinazolines as potent and selective c-Src kinase inhibitors. Bioorg. Med. Chem. Lett. 2005, 15, 5446-5449.
29. Sheridan, R. P., et al. Molecular transformations as a way of finding and exploiting consistent local QSAR. J. Chem. Inf. Model. 2005, published online, http://dx.doi.org/10.1021/ci0503208.