From wieland@btm2d1.mat.uni-bayreuth.de Tue Jul 2 03:57:48 1996 Received: from btm2d1.mat.uni-bayreuth.de for wieland@btm2d1.mat.uni-bayreuth.de by www.ccl.net (8.7.5/950822.1) id DAA27531; Tue, 2 Jul 1996 03:47:35 -0400 (EDT) From: Received: by btm2d1.mat.uni-bayreuth.de (IBM OS/2 SENDMAIL VERSION 1.3.14/2.12um) id AA0236; Tue, 02 Jul 96 08:33:57 +0200 Message-Id: <9607020633.AA0236@btm2d1.mat.uni-bayreuth.de> Mime-Version: 1.0 Date: Tue, 02 Jul 96 08:17:28 +0200 To: chemistry@www.ccl.net, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU Subject: Toplogical indices and active sites, Software for binding affinities X-Mailer: Ultimedia Mail/2 Lite, IBM T. J. Watson Research Center Content-Id: <111_115_1_836309848> Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Dear Netters, to state my question, let me - briefly - give some backgrounds: It has been shown that topological indices are well-suited for describing similarity/dissimilarity of molecules. If two compounds have close values of a number of indices, they can be regarded as similar. The same way correlations with physico-chemical properties are established. In the beginning, experimental results are known for a number of structures. By calculating several topological indices for these molecules and performing some kind of statistical analysis (e.g. regression analysis) a correlation between the experimental values and the values of the topological indices can be found. But often the direction of research is rather for _complementarity_ than for _similarity_. That means that an active site of a pharmacophore is given and a receptor/inhibitor is desired. I am convinced that topological indices can also be used for this task of "de novo" design, since many decisive effects like hydrophobicity or charge distribution can be already modelled. However, I am not sure how exactly this usage can look like. How can the active site be analyzed to obtain constraints (or limits) for the values of the topological indices of the descriptor? I have already asked this question a number of experts but without substantial results. A related, but somewhat easier problem is: If I have the topological structure of a compound, how can I determine if there is any conformation of this molecule that matches with a given (i.e. given as 3D) active site? What kind of software should I use to check the binding affinities (and how)? These problems have also a strong relationship to combinatorial chemistry where the quality of library could be evaluated by these means. I would highly appreciate to receive any help. Maybe we can start a fruitful discussion. I will summarize the results to the list(s) if there is enough interest. Best regards, Thomas Wieland +---------------+ Dipl. Math. |+---- +----+| "Es irrt der Mensch, Lehrstuhl II f. Mathematik |\ \ | || solang er strebt. Universitaet Bayreuth | \ \ | || ... | \ \ | || Doch nur wer immer strebend 95440 Bayreuth | \ \\ || sich bemueht, den koennen Germany | \ \\ || wir erhoeren." Tel. +49 (921) 553386 | \ \\ || Goethe Fax +49 (921) 553385 | \-------|| +---------------+ **** Do you know MOLGEN? **** http://www.mathe2.uni-bayreuth.de/molgen **** From owner-chemistry@ccl.net Tue Jul 2 04:57:50 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id EAA27752; Tue, 2 Jul 1996 04:30:29 -0400 (EDT) Received: from chx400.switch.ch for odin.mdlag.ch!stevew@mdlag.ch by bedrock.ccl.net (8.7.5/950822.1) id EAA17874; Tue, 2 Jul 1996 04:30:27 -0400 (EDT) Received: from scsing.switch.ch by chx400.switch.ch with SMTP (PP); Tue, 2 Jul 1996 10:29:58 +0200 Received: from mdlag.UUCP by scsing.switch.ch (SWITCHsendmail1) id AA20285; Tue, 2 Jul 96 10:29:56 +0200 Received: by mdlag.ch (DECUS UUCP /2.0/2.0/2.0/); Tue, 2 Jul 96 10:17:53 CET Date: Tue, 2 Jul 96 10:17:53 CET Message-Id: <009A4B8832259400.20E0B463@mdlag.ch> From: stevew@odin.mdlag.ch Subject: Chemistry conference To: chemistry@ccl.net X-Vms-Mail-To: walt::uucp%"chemistry@ccl.net" Please forward me details of this electronic conference Dr. Steve Welford MDL Information Systems (UK) Ltd Bldg 4, Archipelago Lyon Way Camberley Surrey GU16 5ER, UK stevew@mdli.com From dietmar@akjung5.orgchemie.chemie.uni-tuebingen.de Tue Jul 2 05:14:10 1996 Received: from mailserv.uni-tuebingen.de for dietmar@akjung5.orgchemie.chemie.uni-tuebingen.de by www.ccl.net (8.7.5/950822.1) id EAA27614; Tue, 2 Jul 1996 04:00:02 -0400 (EDT) Received: from akjung5.orgchemie.chemie.uni-tuebingen.de by mailserv.uni-tuebingen.de with SMTP (PP); Tue, 2 Jul 1996 09:58:36 +0200 Received: by akjung5.orgchemie.chemie.uni-tuebingen.de (940816.SGI.8.6.9/940406.SGI) for CHEMISTRY@www.ccl.net id JAA07058; Tue, 2 Jul 1996 09:58:25 +0200 From: Dietmar Kaiser Message-Id: <9607020958.ZM7056@akjung5.orgchemie.chemie.uni-tuebingen.de> Date: Tue, 2 Jul 1996 09:58:24 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: CCL:DFT Introductory literature Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi there, can anyone recommend good introductory papers or books for the use of DFT methods in chemistry with special attention to practical considerations (which method to use, caveats, etc.)? Thanks in advance Dietmar -- Dietmar Kaiser Institut fuer Organische Chemie, Universitaet Tuebingen Auf der Morgenstelle 18, 72076 Tuebingen, Germany e-mail: dietmar.kaiser@uni-tuebingen.de From JDA03546@niftyserve.or.jp Tue Jul 2 05:57:50 1996 Received: from inetnif.niftyserve.or.jp for JDA03546@niftyserve.or.jp by www.ccl.net (8.7.5/950822.1) id FAA27898; Tue, 2 Jul 1996 05:01:29 -0400 (EDT) Received: by inetnif.niftyserve.or.jp (8.6.9+2.4W/3.3W8-950117-Mail-Gateway) id SAA02932; Tue, 2 Jul 1996 18:01:34 +0900 Message-Id: <199607020901.SAA02932@inetnif.niftyserve.or.jp> Date: Tue, 02 Jul 1996 17:55:00 +0900 From: "JDA03546@niftyse" Subject: ZINDO/S parameters for Si and Al To: CHEMISTRY@www.ccl.net Dear folks, I have downloaded HyperChem demo from CCL archive and tried to use it to calculate UV/VIS by means of ZINDO for spectroscopy (ZINDO/S). But HyperChem's ZINDO/S does not support Si and Al. According to HyperCube, such parameters have not been published. But a friend of mine told me that MSI(Biosym)'s ZINDO for spectroscopy does have parameters for both atoms, though he said he doesn't know the references. I also spent quite a bit of time for literature search for these parameters in vain. Could someone give me a pointer or the parameters? Thank you in advance. --- Teraish Kazuo TEL:+81-492-66-8375 FAX:+81-492-66-8359 E-MAIL:JDA03546@niftyserve.or.jp From software@chemcrys.cam.ac.uk Tue Jul 2 08:57:52 1996 Received: from mauve.csi.cam.ac.uk for software@chemcrys.cam.ac.uk by www.ccl.net (8.7.5/950822.1) id IAA28600; Tue, 2 Jul 1996 08:10:07 -0400 (EDT) Received: from jeeves.ccdc.cam.ac.uk by mauve.csi.cam.ac.uk with SMTP-CAM (XTPP8.1) as ppsw.cam.ac.uk; Tue, 2 Jul 1996 13:06:52 +0100 Received: from csdas1.ccdc.cam.ac.uk by jeeves.ccdc.cam.ac.uk (5.0/MDTG-V1.5@jeeves.ccdc.cam.ac.uk) id AA23483; Tue, 2 Jul 1996 13:10:08 +0100 Received: by chemcrys.cam.ac.uk (MX V4.0-1 AXP) id 5; Tue, 02 Jul 1996 13:10:31 EDT Date: Tue, 02 Jul 1996 13:09:41 EDT From: CCDC Software Report To: CHEMISTRY@www.ccl.net Cc: software@chemcrys.cam.ac.uk Message-Id: <009A4BA0.31C5DDA9.5@chemcrys.cam.ac.uk> Subject: CCDC WWW Pages [Posted to CCL, CHMINF and sci.techniques.xtallography] For those who may not know, the Web site of the Cambridge Crystallographic Data Centre (CCDC) is at: http://www.ccdc.cam.ac.uk/ This contains information relating to the Cambridge Structural Database (CSD) and associated software. The Web site has been recently reviewed and updated. The overview of the CSD System has been extended and scientific examples illustrating the use of the CSD System are now available. Finally a plea: if anyone has a link from their own pages to our old address (http://csdvx2.ccdc.cam.ac.uk/) then we would be grateful if this could be changed to our newer address given above. Ian Bruno User Support ---------------------------------------------------------------------------- Cambridge Crystallographic Data Centre 12 Union Road, Cambridge, CB2 1EZ, United Kingdom Tel: +44-1223-336408 (General Office) Fax: +44-1223-336033 +44-1223-336022 (User Support) E-mail: software@chemcrys.cam.ac.uk World Wide Web: http://www.ccdc.cam.ac.uk/ --------------------------------------------------------------------------- From Frederic.Bouyer@der.edfgdf.fr Tue Jul 2 10:57:51 1996 Received: from cf01 for Frederic.Bouyer@der.edfgdf.fr by www.ccl.net (8.7.5/950822.1) id KAA29066; Tue, 2 Jul 1996 10:20:39 -0400 (EDT) Received: from clserv02.edf.fr (clserv02.edf.fr [130.98.118.118]) by cf01 (8.6.12/8.6.12) with ESMTP id QAA13498 for ; Tue, 2 Jul 1996 16:24:13 +0200 Received: from ret45ab.der.edf.fr (ret45ab.der.edf.fr [192.196.125.12]) by clserv02.edf.fr (8.6.12/8.6.12) with ESMTP id QAA00932 for <@mailhost.der.edf.fr:chemistry@www.ccl.net>; Tue, 2 Jul 1996 16:20:14 +0200 Received: by ret45ab.der.edf.fr (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id QAA10708; Tue, 2 Jul 1996 16:17:33 +0200 From: "Frederic Bouyer" Message-Id: <9607021617.ZM10706@ret45ab.der.edf.fr> Date: Tue, 2 Jul 1996 16:17:28 -0600 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: Raman spectroscopy for solids Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, I would like to compute Raman spectra for solids. Is there a software that can do this ? Thanks in advance to all responders. Sincerely, Frederic Bouyer From choic@gusun.acc.georgetown.edu Tue Jul 2 11:57:53 1996 Received: from gusun.acc.georgetown.edu for choic@gusun.acc.georgetown.edu by www.ccl.net (8.7.5/950822.1) id LAA29351; Tue, 2 Jul 1996 11:32:08 -0400 (EDT) Received: by gusun.acc.georgetown.edu (SMI-8.6/SMI-SVR4) id LAA06358; Tue, 2 Jul 1996 11:28:45 -0400 Date: Tue, 2 Jul 1996 11:28:44 -0400 (EDT) From: Cheol Choi X-Sender: choic@gusun To: CHEMISTRY@www.ccl.net Subject: FIELD Option ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Based on G94 manual, we could use FIELD keyword to request a finite electric field to be added to calculation. For instance, if I use FIELD=X20, G94 applies an electric dipole field in the X direction of 0.002 au. But my problem is that I could not apply an electric dipole field 45 degree w.r.t. X direction. In other words, I'd like to apply (0.002,0.002,0) direction of an electric dipole field. If I use FIELD=XY20 keyword, G94 applies an electric quadrupole field in stead of an dipole. Please, give me a piece of advice. Thank you, Cheol Ho Choi Georgetown Univ. From elewars@alchemy.chem.utoronto.ca Tue Jul 2 12:09:43 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.5/950822.1) id LAA29268; Tue, 2 Jul 1996 11:07:30 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA05056 for chemistry@www.ccl.net; Tue, 2 Jul 1996 11:07:00 -0400 (EDT) Date: Tue, 2 Jul 1996 11:07:00 -0400 (EDT) From: "E. Lewars" Message-Id: <199607021507.LAA05056@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: DFT, PRACTICAL INFO Re the recent request for books with practical info on DFT: I recommend 'Practical Strategies for Electronic Structure Calculations' by Warren J. Hehre; Wavefunction Inc, 18401 Von Karman, Suite 370, Irvine, California 92715, USA (sales@wavefun.com), 1995. It has many tables comparing several DFT methods with HF and MP2, for calculating molecular geometries, relative energies, activation energies and dipole moments. >From this very valuable compilation it appears that of the common DFT methods, B3LYP/6-31G* is the best. n There are also a couple of recent papers casting doubt on the ability of DFT to reliably calculate transition states (e.g. elimination of HF >from C2H5F, J Am Chem Soc, ca. 1995). Errol Lewars ==== From owner-chemistry@ccl.net Tue Jul 2 22:57:58 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id WAA02222; Tue, 2 Jul 1996 22:22:06 -0400 (EDT) Received: from tango.austin.unimelb.edu.au for tracy@austin.unimelb.edu.au by bedrock.ccl.net (8.7.5/950822.1) id WAA05238; Tue, 2 Jul 1996 22:22:01 -0400 (EDT) Received: from localhost (tracy@localhost) by tango.austin.unimelb.edu.au (8.6.4/8.6.4) id MAA03679; Wed, 3 Jul 1996 12:21:24 +1000 Date: Wed, 3 Jul 1996 12:21:24 +1000 From: Tracy Nero Message-Id: <199607030221.MAA03679@tango.austin.unimelb.edu.au> To: chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu, aschin-list@nuscc.nus.sg, anchodd@postoffice.utas.edu.au Subject: Australian Medicinal Chemistry Conference Sorry for any inconvenience but the email address for the conference organiser was incorrect on the earlier posting Please excuse multiple copies due to cross posting. ROYAL AUSTRALIAN CHEMICAL INSTITUTE MEDICINAL & AGRICULTURAL DIVISION 13TH NATIONAL CONFERENCE "UP AND COMING RESEARCH IN AUSTRALIA" 8-11 DECEMBER, 1996, Monash University, Clayton 3168, Victoria, Australia The conference will cover all aspects of medicinal and agricultural chemistry with a focus on: o students and new researchers o emerging research areas in medicinal and agricultural chemistry o the interaction between medicinal chemists, pharmacologists and industry. Papers are invited for both lecture and poster sessions. The meeting will be held in conjunction with the ASCEPT (Australian Society of Clinical and Experimental Pharmacologists and Toxicologists) and APPS (Australian Physiological and Pharmacological Society) conferences. There will be a joint social mixer and workshop on the initiation of research/industry interactions on sunday evening. Monday morning will feature a joint session on mass screening and combinatorial chemistry, followed in the evening by a joint poster session and wine tasting. Invited Speakers Include: Preliminary Session Topics Include: o Dr George Fleet - glycochemistry, o agrochemistry herbicides,tuberculosis o glycobiology and glycochemistry (Oxford University, UK) o toxins o Dr David Manallack - metalloproteins, o anti-infectives neural networks (Chiroscience, UK) o enzyme inhibitors o Dr Lia Addadi - biomineralization o QSAR methods (Weizman Institute, Israel) o automated methods of o Dr Shiela Unkles - fungal enzymes synthesis and screening (Monash University, Aus) o DNA and drugs o Dr Ron Quinn - mass screening o medicinal chemistry teaching (Griffith University, Aus) o Dr John Bremner - medicinal chemistry teaching (Uni. of Wollongong, Aus) Social Events: o Dr Mohan Venkataraman - DNA drugs o mixer sunday evening (ISIS Pharmaceuticals, USA) o wine tasting and mixer after o Dr Paul Rowland - drug poster session monday evening development (Medeval Ltd., UK) o conference dinner at Kenloch o Dr Damon Ridley - chemical restaurant in the Dandenong Ranges databases (Uni. of Sydney, Aus) (dinner cost for accompanying person $60) o Prof Colin Masters - prions, Alzheimers disease (Uni. of Melbourne, Aus) o Prof William Denny - cancer research (Auckland University, NZ) Student Scholarships: 10 scholarships of $250 will be available to interstate students presenting either a talk or poster Deadlines: Abstract 30th Sept., 1996 Registration 8th Nov., 1996 Registration Costs: On or before 8th Nov After 8th Nov RACI Member $300 $400 non-RACI Member $375 $475 Reciprocal Society Member $300 $400 RACI Student $100 $200 non-RACI Student $140 $240 NOTE 1: Above costs are all in AUSTRALIAN DOLLARS NOTE 2: All social mixers,the conference dinner, workshop, morning & afternoon teas and boxed lunches are included in the registration cost To receive the conference circular and registration form contact: o the conference organiser Dr Mick Gould, Conference Associates Pty Ltd, 13 Jeffrey St, Mt Waverly, Victoria, Australia 3149. Ph: (03) 9887-8003 Fax: (03) 9887-8773 email: ca@netwide.com.au o Dr. Margaret Wong, Department of Applied Chemistry,Swinburne University of Technology, Hawthorn,Victoria, Australia 3122. Ph: (03) 9214-8542 Fax: (03) 9819-0834 email: marg@chem1.chem.swin.edu.au o Web page http://www.chem.swin.edu.au/ma/mconf.html (registration forms will be available from the web site at a later date) ************************************************************************** Tracy Nero, PhD Clinical Pharmacology and Therapeutics Unit, Dept. of Medicine, The University of Melbourne, Austin Campus, Austin and Repatriation Medical Centre, Heidelberg, 3084, Victoria, Australia tracy@austin.unimelb.edu.au Ph. 61 3 94965052 Fax 61 3 94593510 From tracy@austin.unimelb.edu.au Tue Jul 2 23:57:58 1996 Received: from tango.austin.unimelb.edu.au for tracy@austin.unimelb.edu.au by www.ccl.net (8.7.5/950822.1) id XAA02375; Tue, 2 Jul 1996 23:13:24 -0400 (EDT) Received: from localhost (tracy@localhost) by tango.austin.unimelb.edu.au (8.6.4/8.6.4) id MAA03877 for chemistry@www.ccl.net; Wed, 3 Jul 1996 12:59:58 +1000 Date: Wed, 3 Jul 1996 12:59:58 +1000 From: Tracy Nero Message-Id: <199607030259.MAA03877@tango.austin.unimelb.edu.au> To: chemistry@www.ccl.net Subject: Australian Medicinal Chemistry Conference Please excuse multiple copies due to cross posting. ROYAL AUSTRALIAN CHEMICAL INSTITUTE MEDICINAL & AGRICULTURAL DIVISION 13TH NATIONAL CONFERENCE "UP AND COMING RESEARCH IN AUSTRALIA" 8-11 DECEMBER, 1996, Monash University, Clayton 3168, Victoria, Australia The conference will cover all aspects of medicinal and agricultural chemistry with a focus on: o students and new researchers o emerging research areas in medicinal and agricultural chemistry o the interaction between medicinal chemists, pharmacologists and industry. Papers are invited for both lecture and poster sessions. The meeting will be held in conjunction with the ASCEPT (Australian Society of Clinical and Experimental Pharmacologists and Toxicologists) and APPS (Australian Physiological and Pharmacological Society) conferences. There will be a joint social mixer and workshop on the initiation of research/industry interactions on sunday evening. Monday morning will feature a joint session on mass screening and combinatorial chemistry, followed in the evening by a joint poster session and wine tasting. Invited Speakers Include: Preliminary Session Topics Include: o Dr George Fleet - glycochemistry, o agrochemistry herbicides,tuberculosis o glycobiology and glycochemistry (Oxford University, UK) o toxins o Dr David Manallack - metalloproteins, o anti-infectives neural networks (Chiroscience, UK) o enzyme inhibitors o Dr Lia Addadi - biomineralization o QSAR methods (Weizman Institute, Israel) o automated methods of o Dr Shiela Unkles - fungal enzymes synthesis and screening (Monash University, Aus) o DNA and drugs o Dr Ron Quinn - mass screening o medicinal chemistry teaching (Griffith University, Aus) o Dr John Bremner - medicinal chemistry teaching (Uni. of Wollongong, Aus) Social Events: o Dr Mohan Venkataraman - DNA drugs o mixer sunday evening (ISIS Pharmaceuticals, USA) o wine tasting and mixer after o Dr Paul Rowland - drug poster session monday evening development (Medeval Ltd., UK) o conference dinner at Kenloch o Dr Damon Ridley - chemical restaurant in the Dandenong Ranges databases (Uni. of Sydney, Aus) (dinner cost for accompanying person $60) o Prof Colin Masters - prions, Alzheimers disease (Uni. of Melbourne, Aus) o Prof William Denny - cancer research (Auckland University, NZ) Student Scholarships: 10 scholarships of $250 will be available to interstate students presenting either a talk or poster Deadlines: Abstract 30th Sept., 1996 Registration 8th Nov., 1996 Registration Costs: On or before 8th Nov After 8th Nov RACI Member $300 $400 non-RACI Member $375 $475 Reciprocal Society Member $300 $400 RACI Student $100 $200 non-RACI Student $140 $240 NOTE 1: Above costs are all in AUSTRALIAN DOLLARS NOTE 2: All social mixers,the conference dinner, workshop, morning & afternoon teas and boxed lunches are included in the registration cost To receive the conference circular and registration form contact: o the conference organiser Dr Mick Gould, Conference Associates Pty Ltd, 13 Jeffrey St, Mt Waverly, Victoria, Australia 3149. Ph: (03) 9887-8003 Fax: (03) 9887-8773 email: ca@netwide.com.au o Dr. Margaret Wong, Department of Applied Chemistry,Swinburne University of Technology, Hawthorn,Victoria, Australia 3122. Ph: (03) 9214-8542 Fax: (03) 9819-0834 email: marg@chem1.chem.swin.edu.au o Web page http://www.chem.swin.edu.au/ma/mconf.html (registration forms will be available from the web site at a later date) *********************************************************************** Tracy Nero, PhD Clinical Pharmacology and Therapeutics Unit, Dept. of Medicine, The University of Melbourne, Austin Campus, Austin and Repatriation Medical Centre, Heidelberg, 3084, Victoria, Australia tracy@austin.unimelb.edu.au Ph. 61 3 94965052 Fax 61 3 94593510