Experimental identification of promiscuous, aggregate-forming screening hits

Virtual Screening in Drug Discovery

Volumn , Issue , 2005, Pages 107-124

  McGovern, Susan L ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 60549103627     PISSN: None     EISSN: None     Source Type: Book    
DOI: None     Document Type: Chapter

References (27)

1. J.R. Somoza, A.G. Skillman, Jr., N.R. Munagala, C.M. Oshiro, R.M. Knegtel, S. Mpoke, R.J. Fletterick, I.D. Kuntz, and C.C. Wang, Rational design of novel antimicrobials: Blocking purine salvage in a parasitic protozoan, Biochem. 37:5344-5348, 1998.
2. H.J. Boehm, M. Boehringer, D. Bur, H. Gmuender, W. Huber, W. Klaus, D. Kostrewa, H. Kuehne, T. Luebbers, N. Meunier-Keller, and F. Mueller, Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization: A promising alternative to random screening, J. Med. Chem.43:2664-2674, 2000.
3. S. Gruneberg, B. Wendt, and G. Klebe, Subnanomolar inhibitors from computer screening: A model study using human carbonic anhydrase II, Angew. Chem. Int. Ed.40:389-393, 2001.
4. R. Brenk, L. Naerum, U. Gradler, H.D. Gerber, G.A. Garcia, K. Reuter, M.T. Stubbs, and G. Klebe, Virtual screening for submicromolar leads of tRNA-guanine transglyc-osylase based on a new unexpected binding mode detected by crystal structure analysis, J. Med. Chem.46:1133-1143, 2003.
5. P.C. Wyss, P. Gerber, P.G. Hartman, C. Hubschwerlen, H. Locher, H.P. Marty, and M. Stahl, Novel dihydrofolate reductase inhibitors: Structure-based versus diversity-based library design and high-throughput synthesis and screening, J. Med. Chem.46:2304-2312, 2003.
6. R.Y. Kao, J.L. Jenkins, K.A. Olson, M.E. Key, J.W. Fett, and R. Shapiro, A small-molecule inhibitor of the ribonucleolytic activity of human angiogenin that possesses antitumor activity, Proc. Natl. Acad. Sci. Usa 99:10066-10071, 2002.
7. J. Bajorath, Integration of virtual and high-throughput screening, Nat. Rev. Drug Discov.1:882-894, 2002.
8. R. Abagyan and M. Totrov, High-throughput docking for lead generation, Curr. Opin. Chem. Biol.5:375-382, 2001.
9. W.P. Walters and M. Namchuk, Designing screens: How to make your hits a hit, Nat. Rev. Drug Discov.2:259-266, 2003.
10. G.M. Rishton, Reactive compounds and in vitro false positives in HTS, Drug Discov. Today 2:382-384, 1997.
11. O. Roche, P. Schneider, J. Zuegge, W. Guba, M. Kansy, A. Alanine, K. Bleicher, F. Danel, E.M. Gutknecht, M. Rogers-Evans, W. Neidhart, H. Stalder, M. Dillon, E. Sjogren, N. Fotouhi, P. Gillespie, R. Goodnow, W. Harris, P. Jones, M. Taniguchi, S. Tsujii, W. Von der Saal, G. Zimmermann, and G. Schneider, Development of a virtual screening method for identification of “frequent hitters” in compound libraries, J. Med. Chem.45:137-142, 2002.
12. C.A. Lipinski, F. Lombardo, B.W. Dominy, and PJ. Feeney, Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Adv. Drug Deliv. Rev.23:3-25, 1997.
13. I. Muegge, S.L. Heald, and D. Brittelli, Simple selection criteria for drug-like chemical matter, J. Med. Chem.44:1841-1846, 2001.
14. A. Ajay, W.P. Walters, and M.A. Murcko, Can we learn to distinguish between “druglike” and “nondrug-like” molecules? J. Med. Chem.41:3314-3324, 1998.
15. W.P. Walters, A. Ajay, and M.A. Murcko, Recognizing molecules with drug-like properties, Curr. Opin. Chem. Biol.3:384-387, 1999.
16. S.L. Mcgovern, E. Caselli, N. Grigorieff, and B.K. Shoichet, A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening, J. Med. Chem.45:1712-1722, 2002.
17. S.L. Mcgovern and B.K. Shoichet, Kinase inhibitors: Not just for kinases anymore, J. Med. Chem.46:1478-1483, 2003.
18. S. Soelaiman, B.Q. Wei, P. Bergson, Y.S. Lee, Y. Shen, M. Mrksich, B.K. Shoichet, and W.J. Tang, Structure-based inhibitor discovery against adenylyl cyclase toxins from pathogenic bacteria that cause anthrax and whooping cough, J. Biol. Chem.278:25990-25997, 2003.
19. J. Seidler, S.L. Mcgovern, T.N. Doman, and B.K. Shoichet, Identification and prediction of promiscuous aggregating inhibitors among known drugs, J. Med. Chem.46:4477-4486, 2005.
20. D.W. Miller and K.A. Dill, Ligand binding to proteins: The binding landscape model, Protein Sci. 6:2166-2179, 1997.
21. A.J. Ryan, N.M. Gray, P.N. Lowe, and C. Chung, Effect of detergent on “promiscuous” inhibitors, J. Med. Chem.46:3448-3451, 2003.
22. S.L. Mcgovern, B.T. Helfand, B. Feng, and B.K. Shoichet, A specific mechanism for non-specific inhibition, J. Med Chem.4265-4272, 2003.
23. C. Tanford, The Hydrophobic Effect: Formation of Micelles and Biological Membranes, 2nd ed., New York: Wiley, 1980.
24. N.C. Santos and M.A.R.B. Castanho, Teaching light scattering spectroscopy: The dimension and shape of tobacco mosaic virus, Biophys. J.71:1641-1650, 1996.
25. PJ. Wyatt, Light scattering and the absolute characterization of macromolecules, Ana-lytica Chimica Acta 272:1-40, 1993.
26. B. Stopa, M. Gorny, L. Konieczny, B. Piekarska, J. Rybarska, M. Skowronek, and I. Roterman, Supramolecular ligands: Monomer structure and protein ligation capability, Biochimie 80:963-968, 1998.
27. T. Polenova, T. Iwashita, A.G. Palmer, and A.E. Mcdermott, Conformation of the trypanocidal pharmaceutical suramin in its free and bound forms: Transferred nuclear overhauser studies, Biochem. 36:14202-14217, 1997.