Exploring target-selectivity patterns of molecular scaffolds

ACS Medicinal Chemistry Letters

Volumn 1, Issue 2, 2010, Pages 54-58

  Hu, Ye ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

compound database mining; Molecular selectivity; privileged substructures; selectivity patterns; target family selective molecular scaffolds; target selective scaffolds

Indexed keywords

MOLECULAR SCAFFOLD;

ARTICLE; CHEMICAL STRUCTURE; DATA BASE; DATA MINING; PRIORITY JOURNAL;

EID: 77956634295     PISSN: None     EISSN: 19485875     Source Type: Journal    
DOI: 10.1021/ml900024v     Document Type: Article

References (10)

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. Schnur, D. M.; Hermsmeier, M. A.; Tebben, A. J. Are Target-Family- Privileged Substructures Truly Privileged? J. Med. Chem. 2006, 39, 2000-2009
3. Hu, Y.; Wassermann, A. M.; Lounkine, E.; Bajorath, J. Systematic Analysis of Public Domain Compound Potency Data Identifies Selective Molecular Scaffolds across Druggable Target Families J. Med. Chem. 2010, 53, 752-758
4. Bemis, G. W.; Murcko, M. A. The Properties of Known Drugs. 1. Molecular Frameworks J. Med. Chem. 1996, 39, 2887-2893
5. 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
6. PubChem. http://pubchem.ncbi.nlm.nih.gov/ (accessed September 1, 2009).
7. Mestres, J.; Gregori-Puigjané, E.; Valverde, S.; Solé, R. Data completeness?The Achilles heel of drug-target networks Nat. Biotechnol. 2008, 26, 983-984
8. 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
9. 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
10. Scitegic Pipeline Pilot, Student Edition, Version 6.1; Accelrys, Inc.: San Diego, CA, 2007.