From chemistry-request@server.ccl.net Tue May 2 23:13:48 2000 Received: from atc.atccu.chula.ac.th (somsak@atc.atccu.chula.ac.th [192.207.64.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA25757 for ; Tue, 2 May 2000 23:13:36 -0400 Received: from localhost (somsak@localhost) by atc.atccu.chula.ac.th (8.9.1/8.9.1) with ESMTP id KAA09577 for ; Wed, 3 May 2000 10:27:17 +0700 Date: Wed, 3 May 2000 10:27:17 +0700 (ICT) From: Somsak Tonmunphean To: CHEMISTRY@ccl.net Subject: Summary: Example of Success in CADD ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id XAA25758 Dear All, I got a lot of reply. Thank you very much to the following persons. Dr. Donald B. Boyd Dr. Fred Ooms Dr. Teerakiat Kerdcharoen Dr. Jeff Nauss Dr. Shahar Keinan Dr. Shaomeng Wang Dr. Daniel Severance Dr. Erik Evensen Dr. Barbara Murray Dr. Mr Donkey And here are the summary for all answers. ********* * DRUGS * ********* 1. NOROXIN, antibacterial agent - Kyorin Pharmaceutical, Koga, H. et al. J. Med. Chem. 1980, 23, 1358-1363 2. COZAAR for Hypertension treatment - DuPont, Merck, Duncia, J. V. et al. J. Med. Chem. 1990, 33, 1312-1329 - Duncia, J. V. et al. Med. Res. Rev. 1992, 12, 149-191. 3. ARICEPT for Alzheimers disease - Eisai, Kawakami, Y. et al. Bioorg. Med. Chem. 1996, 4, 1429-1446. 4. TRUSOPT for Glaucoma treatment - Merck, Greer, J. et al. J. Med. Chem. 1994, 37, 1035-1054 - J. Med. Chem. 1989, 32, 2510. 5. TEVETEN for Hypertension - Smithkline Beecham, Weinstock, J. et al. J. Med. Chem. 1991, 34, 1514-1517. - Keenan, R. M. J. Med. Chem. 1993, 36, 1880-1892. 6. ZOMIG for Migraine treatment - Wellcome, Zeneca , Glen, R. C. et al., J. Med. Chem. 1995, 38, 3566-3580. 7. VIAGRA for AIDS - Pfizer, Terrett, N. K. et al., Bioorg. Med. Chem. Lett. 1996, 6, 1819-1824. 8. CRIXIVAN for AIDS - Merck, Dorsey, B. D. et al., J. Med. Chem. 1994, 37, 3443-3451 - Holloway, M. K. et al. In Computer-Aided Molecular Design, Reynolds, C. H. et al., Eds. ACS Symp. Series 589, 1995, 36-50. 9. VIRACEPT for AIDS - Lilly and Agouron, Kaldor, S.W. et al., J. Med. Chem. 1997, 40, 3979-3985. - http://www.agouron.com/Pages/annual_reports/97AR_2.html 10. CAPTOPRIL - Hangauer, D. G. 1989. Computer-Aided Design and Evaluation of Angiotensin Converting Enzyme Inhibitors. In Computer-Aided Drug Design, ed. T. J. Perun, C. L. Propst. New York - Marcel Dekker and Kubinyi, H. 1999. Chance favors the prepared mind- from serendipity to rational drug design. J. Recept. Signal Transduct. Res. 19, 15-39. *********** * ARTICLE * *********** - Progress in Rational Design of Therapeutically Interesting Compounds. D. B. Boyd, in Rational Molecular Design in Drug Research, Proceedings of the Alfred Benzon Symposium No. 42, T. Liljefors, F. S. J¿rgensen, and P. Krogsgaard-Larsen, Eds., Munksgaard, Copenhagen, 1998, pp. 15-23. - Rational Drug Design: Controlling the Size of the Haystack. D. B. Boyd, Modern Drug Discovery, November/December, 1998, pp. 41-48. - Wang, S. et al, J. Med. Chem. 2000, 43, 351-360. - Qiao, L. Wang, S. et al. JACS, 1998, 120, 6629-6630. - "Molecular modeling and computer aided drug design", in CURRENT MEDICAL CHEMISTRY. FEB 2000; 7(2): 141-158. - Trapkov V.A., Boudunova A.P., Burova O.A., Filimonov D.A., Poroikov V.V. "Discovery of New Antiulcer Agents by Computer Aided Prediction of Biological Activity", Problems in Medical Chemistry (Moscow), 1997 v. 43., No. 1, p.41-57. or at http://www.ibmh.msk.su/PASS/Abstract/art002.htm - Keinan, S. and Avnir, D., "Quantitative Chirality in Structure-Activity Correlations. Shape Recognition by Trypsin, by the D2 Dopamine Receptor and by Cholinesterases", J. Am. Chem. Soc. (1998) 120 6152-6159. - Keinan, S. and Avnir, D., "Quantitative Symmetry in Structure Activity Correlations. The Near C2 Symmetry of Inhibitor/HIV Protease complexes", J. Am. Chem. Soc. (2000) accepted. ******* * WEB * ******* - http://www.BioCryst.com/AboutBiocryst.htm - http://www.pdl.com/PDLProducts/pdlproducts.html - http://www.vpharm.com/NonEnhanced/Pressreleases99/pr93099.html - http://www.as.dmu.ac.uk/pharmscape/tour_1.htm Your sincerely, Somsak Tonmunphean. *********************************************************** * Department of Chemistry Phone: (662) 218-5221 * * Faculty of Science Fax: (662) 252-1730 * * Chulalongkorn University http://chemist.i.am/ * * Bangkok 10330 Thailand E-mail: chemist@i.am * *********************************************************** From chemistry-request@server.ccl.net Wed May 3 00:21:31 2000 Received: from hotmail.com (oe49.law3.hotmail.com [209.185.240.217]) by server.ccl.net (8.8.7/8.8.7) with SMTP id AAA25986 for ; Wed, 3 May 2000 00:21:31 -0400 Received: (qmail 83467 invoked by uid 65534); 3 May 2000 04:19:25 -0000 Message-ID: <20000503041925.83466.qmail@hotmail.com> From: "Yeoh Hak Koon" To: "CCL" Subject: Quantum CAChe? Date: Wed, 3 May 2000 12:14:01 +0800 Dear Colleagues, Could somebody who has experience using this software share some views on its suitability in the following? (You may email me directly instead of posting it on CCL if you do not wish to perform a public evaluation of a commercial product.) (a) Goodness in UV-Vis spectra simulation : overall shape and lambda max for transition metal complexes. My main interest is in 3rd. row transition elements. (b) Solvation models, mainly of water. How well it incorporates its effects on orbital energies, and UV-Vis spectra? (c) Any other points that you wish to highlight for consideration...like recommending another software! Thank you very much. Best regards, H. K. Yeoh 03 May 2000 From chemistry-request@server.ccl.net Wed May 3 02:52:55 2000 Received: from rly-ip02.mx.aol.com (rly-ip02.mx.aol.com [152.163.225.160]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA26561 for ; Wed, 3 May 2000 02:52:55 -0400 Received: from tot-tj.proxy.aol.com (tot-tj.proxy.aol.com [152.163.213.131]) by rly-ip02.mx.aol.com (8.8.8/8.8.8/AOL-5.0.0) with ESMTP id CAA23370; Wed, 3 May 2000 02:48:02 -0400 (EDT) Received: from enterprise (98AA4436.ipt.aol.com [152.170.68.54]) by tot-tj.proxy.aol.com (8.10.0/8.10.0) with ESMTP id e436lxu05319; Wed, 3 May 2000 02:48:00 -0400 (EDT) From: "DBSW" To: chemistry@ccl.net, aaron_first@yahoo.com Date: Wed, 3 May 2000 07:50:05 +0100 Subject: 2D databases Reply-to: David Bradley Message-ID: <390FDA2D.10477.1A5046@localhost> Hi Aaron There are several sites that may have done the job for you. Try www.chemfinder.com and www.webmolecules.com - these both have large repositories of molecules. David Bradley Try the Elementalists at SCIENCEbase.com for chemical news and views and more From chemistry-request@server.ccl.net Wed May 3 08:46:00 2000 Received: from xochitl.nuclecu.unam.mx (xochitl.nuclecu.unam.mx [132.248.29.6]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA29134 for ; Wed, 3 May 2000 08:46:00 -0400 Received: from localhost (basiuk@localhost) by xochitl.nuclecu.unam.mx (8.6.12/8.6.11) with SMTP id HAA14818 for ; Wed, 3 May 2000 07:45:23 -0500 Date: Wed, 3 May 2000 07:45:20 -0500 (CDT) From: Vladimir Basiuk To: chemistry@ccl.net Subject: VDZ/VTZ Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Please could anybody tell me what are (approximate) 6-31x equivalents of the basis sets cc-pVDZ aug-cc-pVDZ cc-pVTZ aug-cc-pVTZ ? Thank you in advance. Sincerely, Vladimir Basiuk *********************************************** Dr. Vladimir Basiuk Instituto de Ciencias Nucleares Universidad Nacional Autonoma de Mexico Circuito Exterior C.U. A. Postal 70-543 04510 Mexico, D.F., MEXICO Tel: (52) 56 16 27 97 (52) 56 22 46 74 Fax: (52) 56 16 22 33 email: basiuk@nuclecu.unam.mx *********************************************** From chemistry-request@server.ccl.net Wed May 3 03:37:52 2000 Received: from c008.sfo.cp.net (c008-h013.c008.sfo.cp.net [209.228.14.202]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA26949 for ; Wed, 3 May 2000 03:37:52 -0400 Received: (cpmta 14525 invoked from network); 3 May 2000 00:35:41 -0700 Received: from pcb4122.univ-lemans.fr (193.52.30.155) by smtp.cristal.org with SMTP; 3 May 2000 00:35:41 -0700 X-Sent: 3 May 2000 07:35:41 GMT Message-Id: <4.2.0.58.20000503092005.009c0bb0@mail.cristal.org> X-Sender: pop@mail.cristal.org X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Wed, 03 May 2000 09:36:37 +0200 To: chemistry@ccl.net From: Armel Le Bail Subject: Re: CCL:Open Source scientific software Cc: Jochen Kuepper In-Reply-To: <14607.12187.879318.237673@yogi.pc1.uni-duesseldorf.de> References: <200002131232.HAA05833@server.ccl.net> <200002131232.HAA05833@server.ccl.net> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Jochen wrote : >If there are no customers, no-one can sell a product. >If we do not pay for software development, we have to do it by ourself >;-) This is what I try : doing it by myself, and letting source code open. Those questions may have a strong impact on education. The day when a teacher realizes that he will not be able to teach without the use of a commercial software is certainly a bad day. And this is what happen to me recently concerning the first week of a distance learning course on Internet : there was a bolt, and student not having access to some commercial software should directly go to the week 2 course material... A bit annoying when you observe that the bolt comes from a pretended non-lucrative international organization. Note that the bolt can be double : software and databases. Some crucial databases are under monopolistic hands : a public research patrimony, resold again and again. Best, Armel Le Bail http://sdpd.univ-lemans.fr/course/