High-throughput assays for promiscuous inhibitors

Nature Chemical Biology

Volumn 1, Issue 3, 2005, Pages 146-148

  Feng, Brian Y ^a   Shelat, Anang ^a   Doman, Thompson N ^b   Guy, R Kip ^a   Shoichet, Brian K ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b ELI LILLY AND COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DETERGENT; ENZYME INHIBITOR;

ARTICLE; BIOASSAY; BIOLOGY; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; DRUG SCREENING; METHODOLOGY; STANDARD; THEORETICAL MODEL;

BIOLOGICAL ASSAY; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DETERGENTS; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; ENZYME INHIBITORS; MODELS, THEORETICAL;

EID: 23844500772     PISSN: 15524450     EISSN: 15524469     Source Type: Journal    
DOI: 10.1038/nchembio718     Document Type: Article

References (14)

1. Rishton, G.M. Reactive compounds and in vitro false positives in HTS. Drug Discov. Today 2, 382-384 (1997).
2. Walters, W.P., Ajay, A.A. & Murcko, M.A. Recognizing molecules with drug-like properties. Curr. Opin. Chem. Biol. 3, 384-387 (1999).
3. Veber, D.F. et al. Molecular Properties that influence the oral bioavailability of drug candidates. J. Med. Chem. 45, 2615-2623 (2002).
4. Roche, O. et al. Development of a virtual screening method for identification of frequent hitters” in compound libraries. J. Med. Chem. 45, 137-142 (2002).
5. McGovern, S.L., Helfand, B.T., Feng, B.Y. & Shoichet, B.K. A specific mechanism of nonspecific inhibition. J. Med. Chem. 46, 4265-4272 (2003).
6. Frenkel, Y.V. et al. Concentration and pH dependent aggregation of hydrophobic drug molecules and relevance to oral bioavailability. J. Med. Chem. 48, 1974-1983 (2005).
7. McGovern, S.L., Caselli, E., Grigorieff, N. & Shoichet, B.K. A common mechanism underlyingpromiscuous inhibitorsfrom virtualand high-throughputscreening. J. Med. Chem. 45, 1712-1722 (2002).
8. McGovern, S.L. & Shoichet, B.K. Kinase inhibitors: not just for kinases anymore. J. Med. Chem. 46, 1478-1483 (2003).
9. Seidler, J., McGovern, S.L., Doman, T. & Shoichet, B.K. Identification and prediction of promiscuous aggregating inhibitors among known drugs. J. Med. Chem. 46, 4477-4486 (2003).
10. Ryan, A.J., Gray, N.M., Lowe, P.N. & Chung, C-W. Effectof detergenton “promiscuous” inhibitors. J. Med. Chem. 46, 3448-3451 (2003).
11. Lipinski, C.A., Dominy, B.W. & Feeney, P.J. Experimental and computational approaches to estimate solubilityand permeabilityin drugdiscoveryand development settings. Adv. Drug Deliv. Rev. 23, 3-25 (1997).
12. Breiman, L. Randomforests. Mach. Learn. 45, 5-32 (2001).
13. Weston, G.S., Blazquez, J., Baquero, F. & Shoichet, B.K. Structure-based enhance-ment of boronic acid-based inhibitors of AmpC p-lactamase. J. Med. Chem. 41, 4577-4586 (1998).
14. Ghose, A.K., Viswanadham, V.M. & Wendoloski, J.J.A. Knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. J. Comb. Chem. 1, 55-68 (1999).