From chemistry-request&$at$&ccl.net Fri Jan 30 04:32:05 2004 Received: from mailhost3.tudelft.nl (mailhost3.tudelft.nl [130.161.180.14]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0U9W4U6031796 for >ccl.net>; Fri, 30 Jan 2004 04:32:04 -0500 Received: from 127.0.0.1 (localhost [127.0.0.1]) by rav.antivirus (Postfix) with SMTP id 29427BF10E for >ccl.net>; Fri, 30 Jan 2004 10:34:06 +0100 (MET) Received: from mail.dct.tudelft.nl (tnw-dct1.dct.tudelft.nl [130.161.196.201]) by mailhost3.tudelft.nl (Postfix) with ESMTP id F1D18BF10C for >ccl.net>; Fri, 30 Jan 2004 10:34:05 +0100 (MET) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); 30 Jan 04 10:34:05 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); 30 Jan 04 10:33:58 +0200 From: "Stefan Bromley" >tnw.tudelft.nl> Organization: Delft University of Technology (TNW-DCT) To: chemistry<>ccl.net Date: Fri, 30 Jan 2004 10:33:52 +0100 MIME-Version: 1.0 Subject: Summary: Computational drug discovery Message-ID: <401A330A.27335.3235F3E0- at -localhost> Priority: normal X-mailer: Pegasus Mail for Windows (v4.12a) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net 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<>tnw.tudelft.nl ________________________________________________________