From jkl@ccl.net Thu Sep 21 02:33:15 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id CAA15568; Thu, 21 Sep 1995 02:23:15 -0400 Received: from europe.std.com for jle@world.std.com by bedrock.ccl.net (8.6.10/950822.1) id CAA14649; Thu, 21 Sep 1995 02:23:14 -0400 Received: from world.std.com by europe.std.com (8.6.12/Spike-8-1.0) id CAA07109; Thu, 21 Sep 1995 02:23:13 -0400 Received: by world.std.com (5.65c/Spike-2.0) id AA04758; Thu, 21 Sep 1995 02:23:12 -0400 Date: Thu, 21 Sep 1995 02:23:12 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199509210623.AA04758@world.std.com> To: chemistry@ccl.net Subject: Re: submitting jobs to Spartan... Folks, this isn't really appropos to the list, but I wanted to "correct" David Weng's post re: Spartan jobs. With our latest stuff, you can also run a bunch of molecules by copying them all into one directory, marking it as a list by touch _spartandir and then submitting the lot to Spartan via spartan -x list_dir_name this will runs the individual frames in the list via the scheduler, which can include multiple frames on a multi-processor machine, or multiple frames on multiple machines via basket scheduling. This might be easier than mucking about with shells, particularly in heterogeneous/networked setups w/multiple Spartan nodes. For Spartan-specific stuff, you should follow this up off CCL, but I'm sure many packages have added more-complex job scheduling logic over the years... Thanx for reading... Joe Leonard jle@wavefun.com From jkl@ccl.net Thu Sep 21 07:03:18 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id GAA17556; Thu, 21 Sep 1995 06:56:05 -0400 Received: from centre.univ-orleans.fr for kamal@univ-orleans.fr by bedrock.ccl.net (8.6.10/950822.1) id GAA15920; Thu, 21 Sep 1995 06:56:00 -0400 Received: from lcba2.univ-orleans.fr (lcba2.univ-orleans.fr [193.49.81.2]) by centre.univ-orleans.fr (8.6.9/8.6.9) with SMTP id NAA20996 for ; Thu, 21 Sep 1995 13:02:43 +0200 LD?Resent-Date: Thu, 21 Sep 1995 13:02:43 +0200 Message-Id: <199509211102.NAA20996@centre.univ-orleans.fr> X-Sender: kamal@mailhost.univ-orleans.fr X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 21 Sep 1995 12:44:44 +0100 To: chemistry@ccl.net From: kamal@univ-orleans.fr (Kamal AZZAOUI) Subject: Polarisability Hi Neters I would like some information about calculation of the alpha polarisability in Mopac 5. The manual of Mopac gives some explanation not very clear for me. Thanks in advance Kamal From szilagyi@indy.mars.vein.hu Thu Sep 21 07:18:19 1995 Received: from indy.mars.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.10/950822.1) id HAA17720; Thu, 21 Sep 1995 07:12:11 -0400 Received: by indy.mars.vein.hu (940816.SGI.8.6.9/930416.SGI.AUTO) id NAA09176; Thu, 21 Sep 1995 13:03:02 -0700 From: "Robert K. Szilagyi" Message-Id: <9509211302.ZM9174@indy.mars.vein.hu> Date: Thu, 21 Sep 1995 13:02:48 -0700 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: isom_anouncements@indy.mars.vein.hu Subject: Announcement of the ISOM Electronic Bulletin and Discussion List Cc: szilagyi@indy.mars.vein.hu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii A N N O U N C E M E N T September 21, 1995 Dear Sir/Madam, We offered preparation of the mailing list of the ISOM family following the last session of ISOM11, Durham, two months ago. The International Symposium on Olefin Metathesis and Polymerisation (ISOM) is a forum of metathesis research. Background Information on Olefin Metathesis and Related Reactions: Olefin metathesis developed to become an interdisciplinary endeavour comprising aspects of organic and inorganic chemistry, complex and organometallic chemistry, homogeneous and heterogeneous catalysis, reaction kinetics, thermodynamics, surface physics, chemical engineering, material science and even quantum chemistry. It can be considered now as one of the most successful organic reactions with many application: a versatile tool of polymer- and petro-chemistry. Whenever a problem of molecular architecture arises, metathesis is among the synthetic routes to be considered and evaluated for its economics. Sometimes it comes out first, sometimes not, but it is always an alternative taken seriously. Some information about the two new forums installed now: 1/ The mailing and discussion list is here, containing more than 500 items: isom@mm2.vein.hu This address is aimed to function as a discussion media, as well, distributing your message automatically to all members. 2/ While working on the list and remembering the arguments supporting and urging the above action, we have decided to make a joint electronic bulletin: http://mm2.vein.hu:8000/~isom The Bulletin of the International Symposium on Olefin Metathesis (ISOM Bulletin), easily available for most metathesis researchers to help the scientific and the technical development of the field. We invite the people, who have been dedicated and devoted to the ISOM concept and activities in the past, and the newcomers as well, to help to enhance the scope, the quality and efficiency of this Bulletin. If you wish to be incorporated into the mailing list send your name and address to isom-request@mm2.vein.hu The Bulletin will be provided automatically. Please find the technical details below. Call, read and evaluate the outline of our Bulletin. We hope, you will accept our invitation, and provide your support to achieve our goals. The file is opened to public (free access) because the editorial board has been completed and the green light is given. We would be glad to realise your ideas, proposals concerning the content and scope of the ISOM Bulletin. Type http://mm2.vein.hu:8000/~isom into your uniform resource locator (URL) within MOSAIC, NETSCAPE, ARENA or LYNX programmes to get connected. Let us know if you need any help. Full documentation of ISOM9 will be also published and those of ISOM11 when provided. Monthly updating of the data is planned. Next update will be taken place at the beginning of October! I am looking forward to hearing from you. Sincerely yours Prof. Lajos Bencze editor-in-chief From jkl@ccl.net Thu Sep 21 08:33:20 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA18586; Thu, 21 Sep 1995 08:24:23 -0400 Received: from arl-img-6.compuserve.com for 100317.2656@compuserve.com by bedrock.ccl.net (8.6.10/950822.1) id IAA16583; Thu, 21 Sep 1995 08:24:20 -0400 Received: by arl-img-6.compuserve.com (8.6.10/5.950515) id IAA00662; Thu, 21 Sep 1995 08:23:51 -0400 Date: 21 Sep 95 03:52:25 EDT From: Herbert Koeppen <100317.2656@compuserve.com> To: "Comput. Chem. List CCL" Subject: RE: G:R8000 - SGI's with 6.0.1 / Queue system Message-ID: <950921075225_100317.2656_GHW99-2@CompuServe.COM> On September 12 Satyam wrote: > Anybody out there has successfully running Dnqs / NQS or any other > queue system on a network of R8000's with / without INDYs ? > Thanks > Satyam > ( We want to set up for Gaussian etc ) Try LSF. It will do it. Contact super@assmt.muc.de. Herbert ==== Herbert Koeppen PhD, Boehringer Ingelheim KG ==== D-55216 Ingelheim, Germany ==== phone ++49-6132-776845, fax ++49-6132-773418 ==== e-mail 100317.2656@compuserve.com From szilagyi@indy.mars.vein.hu Thu Sep 21 07:12:42 1995 Received: from indy.mars.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.10/950822.1) id HAA17720; Thu, 21 Sep 1995 07:12:11 -0400 Received: by indy.mars.vein.hu (940816.SGI.8.6.9/930416.SGI.AUTO) id NAA09176; Thu, 21 Sep 1995 13:03:02 -0700 From: "Robert K. Szilagyi" Message-Id: <9509211302.ZM9174@indy.mars.vein.hu> Date: Thu, 21 Sep 1995 13:02:48 -0700 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: isom_anouncements@indy.mars.vein.hu Subject: Announcement of the ISOM Electronic Bulletin and Discussion List Cc: szilagyi@indy.mars.vein.hu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Status: RO A N N O U N C E M E N T September 21, 1995 Dear Sir/Madam, We offered preparation of the mailing list of the ISOM family following the last session of ISOM11, Durham, two months ago. The International Symposium on Olefin Metathesis and Polymerisation (ISOM) is a forum of metathesis research. Background Information on Olefin Metathesis and Related Reactions: Olefin metathesis developed to become an interdisciplinary endeavour comprising aspects of organic and inorganic chemistry, complex and organometallic chemistry, homogeneous and heterogeneous catalysis, reaction kinetics, thermodynamics, surface physics, chemical engineering, material science and even quantum chemistry. It can be considered now as one of the most successful organic reactions with many application: a versatile tool of polymer- and petro-chemistry. Whenever a problem of molecular architecture arises, metathesis is among the synthetic routes to be considered and evaluated for its economics. Sometimes it comes out first, sometimes not, but it is always an alternative taken seriously. Some information about the two new forums installed now: 1/ The mailing and discussion list is here, containing more than 500 items: isom@mm2.vein.hu This address is aimed to function as a discussion media, as well, distributing your message automatically to all members. 2/ While working on the list and remembering the arguments supporting and urging the above action, we have decided to make a joint electronic bulletin: http://mm2.vein.hu:8000/~isom The Bulletin of the International Symposium on Olefin Metathesis (ISOM Bulletin), easily available for most metathesis researchers to help the scientific and the technical development of the field. We invite the people, who have been dedicated and devoted to the ISOM concept and activities in the past, and the newcomers as well, to help to enhance the scope, the quality and efficiency of this Bulletin. If you wish to be incorporated into the mailing list send your name and address to isom-request@mm2.vein.hu The Bulletin will be provided automatically. Please find the technical details below. Call, read and evaluate the outline of our Bulletin. We hope, you will accept our invitation, and provide your support to achieve our goals. The file is opened to public (free access) because the editorial board has been completed and the green light is given. We would be glad to realise your ideas, proposals concerning the content and scope of the ISOM Bulletin. Type http://mm2.vein.hu:8000/~isom into your uniform resource locator (URL) within MOSAIC, NETSCAPE, ARENA or LYNX programmes to get connected. Let us know if you need any help. Full documentation of ISOM9 will be also published and those of ISOM11 when provided. Monthly updating of the data is planned. Next update will be taken place at the beginning of October! I am looking forward to hearing from you. Sincerely yours Prof. Lajos Bencze editor-in-chief From jomal@dfq.ufrj.br Thu Sep 21 11:18:22 1995 Received: from mozart.iq.ufrj.br for jomal@dfq.ufrj.br by www.ccl.net (8.6.10/950822.1) id LAA23390; Thu, 21 Sep 1995 11:09:37 -0400 Received: (jomal@localhost) by mozart.iq.ufrj.br (8.6.12/8.3) id MAA15786; Thu, 21 Sep 1995 12:09:36 GMT Date: Thu, 21 Sep 1995 12:09:36 GMT From: "Joao Otavio M.A. Lins / DFQ-IQ-UFRJ" Message-Id: <199509211209.MAA15786@mozart.iq.ufrj.br> To: chemistry@www.ccl.net Subject: Kourounakis book Dear friends, A friend of mine have suggested the book Kourounakis, P.N., "Advanced Drug Design: A Medicinal Chemistry Approach", Prentice Hall/1994 ed., but I have not the book to evaluate it. So, could some blessed soul kindly send me (by fax or email) the table of contents of this book and, if possible, some oppinions/suggestions? Please, to avoid the bandwidth, send all replies to my email address or the faxes to the number attached below. Thanks in advance, Joao O.M.A. Lins Quantum Chemistry Group ______________________________________________________________________ Instituto de Quimica da U.F.R.J. email: jomal@dfq.ufrj.br Centro de Tecnologia, bloco A, sala 412 voice: +55-21-590-9890 Cidade Universitaria fax : +55-21-290-4746 21949-900 - Rio de Janeiro - RJ BRAZIL ______________________________________________________________________ From lwong@stallion.jsums.edu Thu Sep 21 11:48:23 1995 Received: from stallion.jsums.edu for lwong@stallion.jsums.edu by www.ccl.net (8.6.10/950822.1) id LAA24401; Thu, 21 Sep 1995 11:43:57 -0400 From: Received: from [143.132.85.67] by stallion.jsums.edu (AIX 3.2/UCB 5.64/4.03) id AA06277; Thu, 21 Sep 1995 10:46:00 -0500 Message-Id: <9509211546.AA06277@stallion.jsums.edu> Comments: Authenticated sender is To: CHEMISTRY@www.ccl.net Date: Thu, 21 Sep 1995 22:48:42 +0000 Subject: Computational Chemistry Conference Priority: urgent X-Mailer: Pegasus Mail for Windows (v2.01) Second Announcement Dear Colleague: We are pleased to announce the 4th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University will cover all areas of Computational Chemistry as well as Quantum Chemistry. The local host of the conference is US Army Engineer Waterways Experiment Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 3 & 4, 1995. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition a welcoming reception and poster presentations are scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for registration and abstract submission is October 1, 1995. Sincerely, Jerzy Leszczynski Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. INVITED SPEAKERS Martin Head-Gordon University of California Berkeley "Linear Scaling Self-Consistent Field Calculations:Progress and Prospects" Kendall Houk University of California Los Angeles "Theoretical Studies of Aromatic Molecules: From Cn through Octapyrroles" Andrew Komornicki Polyatomics Research Institute TBA Alfred H.Lowrey Naval Research Laboratory "Theoretical Linear Solvation Energy Relationships for Properties of Energetic Materials" Vincent B.McKoy California Institute of Technology "Studies of Electron-Molecule Collisions Using Parallel Computers" William H.Miller University of California Berkeley "Quantum Theory of Chemical Reaction Rates" Vincent Ortiz University of New Mexico TBA Eiji Osawa Toyohashi University of Technology "Further Developments in Conformational Space Search" Paul v.R. Schleyer Universitat Erlangen-Nurnberg "Details of Neighboring Group Participation Revealed" Isaiah Shavitt Ohio State University "Multirefence Methods in Electronic Structure Theory" Jeffery Skolnick Scripps Research Institute "Prediction of Protein Structure" John Stanton University of Texas at Austin "Overwiew of the Equation-of-Motion coupled Cluster Methods" Don Truhlar University of Minnesota "Solvation Effects on Chemical Structure, Equilibria, and Reactivity" Registration form: 4th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 3 & 4, 1995, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 2. If you wish to present a poster, please indicate the title below. All abstracts are due October 1, 1995 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 3. Conference materials, Banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, coffee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before October 1, 1995, $125.00 $------- Registration fee thereafter, $ 175.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1995. I do ------- do not ------- plan to stay at the conference hotel. ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. From PA13808@UTKVM1.UTK.EDU Thu Sep 21 14:18:25 1995 Received: from phem3 for PA13808@UTKVM1.UTK.EDU by www.ccl.net (8.6.10/950822.1) id OAA27933; Thu, 21 Sep 1995 14:05:10 -0400 From: Received: from UTKVM1.BITNET (MAILER@UTKVM1) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HVJGWSTEVK8YA4AO@phem3.acs.ohio-state.edu>; Thu, 21 Sep 1995 14:04:56 EDT Received: from UTKVM1.UTK.EDU (PA13808) by UTKVM1.BITNET (Mailer R2.10 ptf000) with BSMTP id 9219; Thu, 21 Sep 95 13:11:56 LCL Date: Thu, 21 Sep 95 13:02:53 LCL Subject: MOPAC nonlinear prop To: netters Message-id: <01HVJGWSTEVM8YA4AO@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT The calculation of polarisabilities and hyperpolarisabilities was originally programmed into MOPAC by prof. Henry A.Kurz(univ of Memphis). The equations are given in full in J. Comp Chem vol 11 page 82(1990). The main thing needed to get good results is enough diffuse functions of the right type.A number of calc with varying numbers of diffuse func should be done on a model compound. I am not sure whether this is allowed in Mopac or not. Check on something like ethylene or benzene for which there are very good ab initio calc. JEB From jkl@ccl.net Thu Sep 21 21:18:30 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id VAA04507; Thu, 21 Sep 1995 21:13:11 -0400 Received: from sserve.cc.adfa.oz.au for apa@adfa.oz.au by bedrock.ccl.net (8.6.10/950822.1) id VAA23758; Thu, 21 Sep 1995 21:13:06 -0400 Received: from [131.236.60.11] (apamac.ch.adfa.oz.au [131.236.60.11]) by sserve.cc.adfa.oz.au (8.6.12/8.6.9) with SMTP id HAA29202 for ; Fri, 22 Sep 1995 07:55:31 +1000 X-Sender: apa@pop.cc.adfa.oz.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 22 Sep 1995 07:55:32 +1000 To: chemistry@ccl.net From: apa@adfa.oz.au (Alan Arnold) Subject: units for DMol potential and density grids Hoping some kind soul can answer the following Q: What are the units of Biosym's DMol 2.3.5 density and potential grids? I have a solid surface of the 0.01 (?units) density contour for a cation that very closely resembles the CPK surface in size and shape. Is that 0.01 electrons/cubic Angstrom (or cubic Bohr) or what? When I color this surface according to the value of the potential grid, the values range from +0.3 to +0.6 (is that kJ or ??) cheers, ---- Alan Arnold, Chemistry Department, University College (UNSW) Australian Defence Force Academy, CANBERRA ACT 2600 Australia voice:+61 6 268 8080 fax:+61 6 268 8002 e-mail: apa@adfa.oz.au WWW: http://apamac.ch.adfa.oz.au/apa/apa.html From jkl@ccl.net Thu Sep 21 21:26:05 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id VAA04471; Thu, 21 Sep 1995 21:05:46 -0400 Received: from student.uq.edu.au for ch172954@student.uq.edu.au by bedrock.ccl.net (8.6.10/950822.1) id VAA23679; Thu, 21 Sep 1995 21:05:42 -0400 Received: from student.uq.edu.au (ch172954@localhost [127.0.0.1]) by student.uq.edu.au (8.6.12/8.6.12) with SMTP id LAA07599 for ; Fri, 22 Sep 1995 11:05:40 +1000 Date: Fri, 22 Sep 1995 11:05:34 +1000 (GMT+1000) From: ch172954 To: chemistry@ccl.net Subject: freq calculation on Cl2CH-COOH In-Reply-To: <199509210623.AA04758@world.std.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I tried to do freq calculations on carboxylic acids. However, what I get for (Cl)2CH-COOH is different: I get nothing for "SUM OF HARTREE-FOCK AND THERMAL ENERGIES". Terminations are Normal and seems to me nothing is wrong with procedure. I appreciate if you can lead me in this regard. Many thanks in advance, Mansoor >> -------------------------- >> # RHF 6-31+G** fopt volume >> -------------------------- >> >> 2\\Version=CrayYMP-Unicos-G92/DFT-RevG.3\HF=-1145.6037988\RMSD=5.179e- >> >> ---------------------------------------------------- >> # rhf/6-31+G** freq geom=checkpoint guess=check test >> ---------------------------------------------------- >> >> WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION >> MAY CAUSE SIGNIFICANT ERROR >> >> >> WARNING-- EXPLICIT CONSIDERATION OF 6 DEGREES OF FREEDOM AS >> VIBRATIONS MAY CAUSE SIGNIFICANT ERROR >> >> SUM OF THERMAL ENERGIES: 0.0543060 (HARTREE/PARTICLE) >> SUM OF HARTREE-FOCK AND THERMAL ENERGIES: ************ (HARTREE/PARTICLE) From jkl@ccl.net Thu Sep 21 23:03:31 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA05340; Thu, 21 Sep 1995 22:56:13 -0400 Received: from csb0.IPC.PKU.EDU.CN for ldw@csb0.IPC.PKU.EDU.CN by bedrock.ccl.net (8.6.10/950822.1) id WAA24338; Thu, 21 Sep 1995 22:56:06 -0400 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@ccl.net id AA10353; Fri, 22 Sep 95 10:36:01 -0700 Date: Fri, 22 Sep 1995 10:36:00 -0700 (PDT) From: ldw To: chemistry@ccl.net Subject: peptide flexibility In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I want to find a method to calcute the flexibility of a number of small peptides(lenght from 5 to 8). Who can tell me where can I find the such softwares(freeware is the better). The method must be efficient and fast. The references and suggestions about this problem is also warmly welcome. Thanks in advance, Dawei ---------- *** Dawei LIN *** ------------------ Ph.D student of Molecular Design Lab Institute of Physical chemistry Peking University Beijing 100871 P.R.China Phone: 86-10-2501490 Fax: 86-10-2501725 Email: ldw@ipc.pku.edu.cn ldw@pschnetware.pku.edu.cn URL: http://www.ipc.pku.edu.cn/ldw/ldw.htm ------------------------------------------------ From janr@icm.edu.pl Thu Sep 21 11:03:22 1995 Received: from atol.icm.edu.pl for janr@icm.edu.pl by www.ccl.net (8.6.10/950822.1) id LAA22815; Thu, 21 Sep 1995 11:01:37 -0400 Received: from palma.icm.edu.pl (palma.icm.edu.pl [148.81.208.142]) by atol.icm.edu.pl (8.6.12/8.6.9) with ESMTP id RAA06995; Thu, 21 Sep 1995 17:01:05 +0200 Received: from laguna. (laguna.icm.edu.pl [148.81.208.137]) by palma.icm.edu.pl (8.6.12/8.6.12) with ESMTP id QAA09630; Thu, 21 Sep 1995 16:57:12 +0200 From: Jan Radomski Received: (janr@localhost) by laguna. (940816.SGI.8.6.9/8.6.12) id RAA22412; Thu, 21 Sep 1995 17:01:04 +0200 Message-Id: <199509211501.RAA22412@laguna.> Subject: Numeric data for biol/pharm activities in dbases To: chminf-l@iubvm.ucs.indiana.edu, chemistry@www.ccl.net Date: Thu, 21 Sep 1995 17:01:04 +0200 (DST) Cc: janr@icm.edu.pl (Jan Radomski) Dear Netters, according to my information the following databases contain pharmacological and biological activities: Chapman&Hall Dictionary of Parmaceutical Agents World Drug Index from Derwent ID Patent Fast Alert from Current Drugs Agro Chem from Current Drugs Index Chemicus also: Drug Data Report from MDL Metabolite from MDL Comprehensive Medicinal Chemistry from MDL. With the last three we have first hand experience, and only CMC contains activity data in numerical form (logP's and pKa's). I'd like to ask what kind of activity data are included in the five databases on top? Of special interest are of course numbers, but any additional info will be much appreciated. Also, if there are any other activity databases not listed above, please don't hesitate to drop me a line. I'll summarize replies for the list in case of sufficient interest. Best regards, Jan Radomski Interdisciplinary Center for Modeling Banacha 2, 02-097 Warsaw, Poland voice: 48-2-6584306, fax: 48-2-6584307 email: janr@icm.edu.pl