Summary: Computational drug discovery



Dear CCL,
 many thanks to all of you who responded to my request. For those of
 you who also asked me for a forward of the summary please find it
 below.
 Cheers,
 Stefan
 >
 > Hi, CCLers!
 >
 > Last week I posted a question asking for references of marketed
 drugs
 > whose invention were largely aided by structure-based design
 methods.
 > Most of the replies point to the following review article:
 >
 > Larry Hardy & Antony Malikayil, The impact of structure-guided drug
 > design on clinical agents, Current Drug Discovery, 2003, December,
 > 15-20.
 > http://www.currentdrugdiscovery.com/2003/december.html
 > This paper discussed ~40 compounds developed with SBDD, seven of
 them
 > are marketed drugs.
 >
 > Here are some addtional examples: Crixivan (1,2), Viracept (3),
 Trusopt
 > (4), Zanamivir (5,6)
 >
 > 1. BD Dorsey, RB Levin, SL McDaniel, JP Vacca, JP Guare, PL Darke,
 JA
 > Zugay, EA Emini, WA Schleif, JC. Quintero, JH Lin, I-W Chen, MK
 > Holloway,
 > PMD Fitzgerald, MG. Axel, D Ostovic, PS Anderson, JR Huff. L-
 735,524:
 > The
 > Design of a Potent and Orally Bioavailable HIV Protease Inhibitor.
 J
 > Med
 > Chem 37:3443-3451, 1994.
 >
 > 2. Holloway, M. K. et al. In Computer-Aided Molecular Design,
 > Reynolds, C. H. et al., Eds. ACS Symp. Series 589:36-50, 1995.
 >
 > 3. SW Kaldor, VJ Kalish, JF Davies, II, BV Shetty, JE Fritz, K
 > Appelt, JA Burgess, KM Campanale, NY Chirgadze, DK Clawson, BA
 > Dressman,
 > SD Hatch, DA Khalil, MB Kosa, PP Lubbehusen, MA Muesing, AK Patick,
 SH
 >
 > Reich, KS Su, JH Tatlock. Viracept (Nelfinavir Mesylate, AG1343): A
 > Potent, Orally Bioavailable Inhibitor of HIV-1 Protease. J Med Chem
 > 40:3979-3985, 1997.
 >
 > 4. J Greer, JW Erickson, JJ Baldwin, MD Varney. Application of the
 > Three-Dimensional Structures of Protein Target Molecules in
 > Structure-Based Drug Design J Med Chem 37:1035-1054; 1994.
 >
 > 5. von Itzstein, M.; Wu, W. Y.; Kok, G. B.; Pegg, M. S.; Dyason, J.
 C.;
 > Jin,
 > B.; Van Phan, T.; Smythe, M.; White, H. F.; Oliver, S. W.; Colman,
 P.
 > M.;
 > Varghese, J. N.; Ryan, D. M.; Woods, J. M.; Bethell, R. C.; Hotham,
 V.
 > J.;
 > Cameron, J. M.; Penn, C. R. Rational Design of Potent Sialidase-
 based
 > Inhibitors of Influenza Virus Replication. Nature, 363, 418-423
 (1993).
 >
 > 6. M. von Itzstein, Jeffrey C. Dyason, Stuart W. Oliver, Hume F.
 White,
 >
 > Wen-Yang Wu, Gaik B. Kok and Michael S. Pegg, A Study of the Active
 > Site
 > of Influenza Sialidase: An Approach to the Rational Design of Novel
 > Anti-Influenza Drugs. J. Med. Chem., 39, 388-391, (1995).
 >
 > Again, thanks for all of the responses!
 >
 > With best regards,
 >
 > Renxiao________________________________________________________
 Dr Stefan T. Bromley
 Laboratory of Applied Organic Chemistry and Catalysis
 DelftChemTech, Delft University of Technology
 Julianalaan 136, 2628 BL Delft
 The Netherlands
 Phone  : + 31 1527 89418
 e-mail  : S.T.Bromley<<at>>tnw.tudelft.nl
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