Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families

Journal of Medicinal Chemistry

Volumn 53, Issue 2, 2010, Pages 752-758

  Hu, Ye ^a   Wassermann, Anne Mai ^a   Lounkine, Eugen ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR SCAFFOLD;

ARTICLE; COMPUTER ANALYSIS; DATA BASE; DRUG RESEARCH; DRUG SELECTIVITY; MEDICAL INFORMATICS;

COMPUTATIONAL BIOLOGY; DATABASES, FACTUAL; DRUG DELIVERY SYSTEMS; HUMANS; SYSTEMS THEORY;

EID: 77249139237     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm9014229     Document Type: Article

References (16)

1. Evans, B. E.; Rittle, K. E.; Bock, M. G.; Dipardo, R. M.; Freidinger, R. M.; Whitter, W. L.; Lundell, G. F.; Veber, D. F.; Anderson, P. S. Methods for Drug Discovery: Development of Potent, Selective, Orally Effective Cholecystokinin Antagonists. J. Med. Chem. 1988, 31, 2235-2246.
2. Horton, D. A.; Bourne, G. T.; Smythe, M. L. The Combinatorial Synthesis of Bicyclic Privileged Structure or Privileged Substructures. Chem. Rev. 2003, 103, 893-930.
3. Schnur, D. M.; Hermsmeier, M. A.; Tebben, A. J. Are Target-Family- Privileged Substructures Truly Privileged? J. Med. Chem. 2006, 39, 2000-2009.
4. Bajorath, J. Computational Analysis of Ligand Relationships within Target Families. Curr. Opin. Chem. Biol. 2008, 12, 352-358.
5. Karaman, M. W.; Herrgard, S.; Treiber, D. K.; Gallant, P.; Atteridge, C. E.; Campbell, B. T.; Chan, K. W.; Ciceri, P.; Davis, M. I.; Edeen, P. T.; Faraoni, R.; Floyd, M.; Hunt, J. P.; Lockhart, D. J.; Milanov, Z. V.; Morrison, M. J.; Pallares, G.; Paterl, H. K.; Pritchard, S.; Wodicka, L. M.; Zarrinkar, P. P. A Quantitative Analysis of Kinase Inhibitor Selectivity. Nat. Biotechnol. 2008, 26, 127-132.
6. Liu, T.; Lin, Y.; Wen, X.; Jorissen, R. N.; Gilson, M. K. BindingDB: A Web-Accessible Database of Experimentally Determined Protein-Ligand Binding Affinities. Nucleic Acids Res. 2007, 35, D198-D201.
7. Paolini, G. V.; Shapland, R. B. H.; van Hoorn, W. P.; Mason, J. S.; Hopkins, A. L. Global Mapping of Pharmacological Space. Nat. Biotechnol. 2006, 24, 805-815.
8. Keiser, M.J.; Roth, B. L.; Armbruster, B. N.; Ernsberger, P.; Irwin, J. J.; Shoichet, B. K. Relating Protein Pharmacology by Ligand Chemistry. Nat. Biotechnol. 2007, 25, 197-206.
9. Bemis, G. W.; Murcko, M. A. The Properties of Known Drugs. 1. Molecular Frameworks. J. Med. Chem. 1996, 39, 2887-2893.
10. MDLDrug Data Report (MDDR), version 2005.2; Symyx Software: San Ramon, CA, 2005.
11. 18F]fluoroethylazide. J. Med. Chem. 2008, 51, 8057-8067.
12. Wishart, D. S.; Knox, C.; Guo, A. C.; Cheng, D.; Shrivastava, S.; Tzur, D.; Gautam, B.; Hassanali, M. DrugBank: A Knowledgebase for Drugs, Drug Actions and Drug Targets. Nucleic Acids Res. 2008, 36, D901-D906.
13. PubChem. http://pubchem.ncbi.nlm.nih.gov/ (accessed September 1, 2009).
14. Weininger, D. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
15. Shannon, P.; Markiel, A.; Ozier, O.; Baliga, N. S.; Wang, J. T.; Ramage, D.; Amin, N.; Schwikowski, B.; Ideker, T. Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks. Genome Res. 2003, 13, 2498-2504.
16. Scitegic Pipeline Pilot, Student Edition, version 6.1; Accelrys, Inc.: San Diego, CA, 2007.