From chemistry-request@server.ccl.net Fri Feb 1 07:36:26 2002 Received: from zcsn04.astrazeneca.com ([193.128.1.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g11CaPc25163 for ; Fri, 1 Feb 2002 07:36:25 -0500 Received: from zcsn14.ukhx.astrazeneca.net (zcsn14.ukhx.astrazeneca.net [192.168.199.14]) by zcsn04.astrazeneca.com (8.9.3/8.9.3.DEF) with ESMTP id MAA07071 for ; Fri, 1 Feb 2002 12:36:17 GMT Received: from zcsn24.ukhx.astrazeneca.net (zcsn24.ukhx.astrazeneca.net [156.71.11.98]) by zcsn14.ukhx.astrazeneca.net (8.9.3/8.9.3) with ESMTP id MAA01395 for ; Fri, 1 Feb 2002 12:34:20 GMT Received: from ukapzcmsxhub01.ukap.astrazeneca.net (ukapzcmsxhub01.ukap.astrazeneca.net [156.71.158.135]) by zcsn24.ukhx.astrazeneca.net (8.10.1/8.10.1) with ESMTP id g11CYIX07049 for ; Fri, 1 Feb 2002 12:34:18 GMT Received: by ukapzcmsxhub01.ukap.astrazeneca.net with Internet Mail Service (5.5.2650.21) id <1CA29Z0N>; Fri, 1 Feb 2002 12:34:17 -0000 Message-ID: <9FE9B85A29CDD511883D0002A53FF21A0B7729@INBGCASMSX01> From: "Parthiban, Srinivasan" To: "'chemistry@ccl.net'" Subject: emerging SAR Date: Fri, 1 Feb 2002 12:29:18 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="ISO-8859-1" Dear Friends: I would like to hear from you on the describtion of "emerging SAR (structure-activity relationship). What is the definition and what is the condition to call a system as "emerging SAR". I would appreciate any pointers/references related to this topic. Thanks in advance. -parthiban s From chemistry-request@server.ccl.net Fri Feb 1 02:53:15 2002 Received: from lancelot.imb-jena.de ([192.124.248.76]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g117rFc20335 for ; Fri, 1 Feb 2002 02:53:15 -0500 Received: (from pineda@localhost) by lancelot.imb-jena.de (SGI-8.9.3/8.8.8) id IAA55414 for CHEMISTRY@ccl.net; Fri, 1 Feb 2002 08:53:02 +0100 (CET) From: pineda@imb-jena.de (Felipe Pineda) Message-Id: <10202010853.ZM55433@lancelot.imb-jena.de> Date: Fri, 1 Feb 2002 08:53:02 +0000 In-Reply-To: Daquan Gao "CCL:autodock question" (Jan 31, 11:47am) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@ccl.net Subject: another autodock question Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers: i shall be very indebted to someone out there who could point me to some references or any other resources about comparative studies on the performance (accuracy/reliability, speed, degree of automation, etc.), or better price/performance ratio, of mainstream ligand-protein docking programs like autodock, dock, flexe/x, icm, especially concerning their application to virtual screening of large compound libraries. I am aware of past and on-going critical assessment experiments like CATFEE or CAPRI, but couldn't find any concrete information about this topic in their web sites. many thanks in advance, happy weekend and best regards Felipe -- Dr. Luis Felipe Pineda De Castro EnTec GmbH Structural Bioinformatics and Drug Design Adolf-Reichwein-Str. 20 Phone: +49-3641-65-6492 D-07745 Jena, Fax: +49-3641-65-8436 GERMANY e-Mail: pineda@imb-jena.de web : http://www.entec-jena.de From chemistry-request@server.ccl.net Fri Feb 1 13:30:46 2002 Received: from sd.accelrys.com ([146.202.0.254]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g11IUjc00506 for ; Fri, 1 Feb 2002 13:30:45 -0500 Received: (from kstark@localhost) by sd.accelrys.com (8.11.0/8.11.0) id g11Javn07972 for chemistry@ccl.net; Fri, 1 Feb 2002 11:36:57 -0800 Received: from kstark-ltp (dhcp352.sd.accelrys.com [172.30.201.98]) by sd.accelrys.com (8.11.0/8.11.0) with SMTP id g11JauT07946; Fri, 1 Feb 2002 11:36:56 -0800 Message-Id: <4.1.20020201102604.00b58830@sparky2.sd.accelrys.com> X-Sender: kstark@sparky2.sd.accelrys.com X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Fri, 01 Feb 2002 10:28:55 +0100 To: "Mus Musculus" , chemistry@ccl.net From: Klaus Stark Subject: Re: CCL:Help with transition states In-Reply-To: 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 g11IUkc00507 Dear Viv, there is some useful information about state-of-the art tansition state modelling at http://www.accelrys.com/cases/lst_qst.html This mainly deals with finding transition states for molecules and periodic systems using an algorithm which combines the Halgren-Lipscomb type linear and quadratic synchronous transit with conjugate gradient refinement. Best regards Klaus At 02:28 PM 1/31/02 +0100, Mus Musculus wrote: >Hello! >Excuse me if my question seems too basic for this forum, but I'm a newcomer >in this field and I'm feeling quite lost. > >I'm trying to locate the transition state of a electrocyclic opening of a >cyclopropane ring to yield an allyl cation. Is there a kind of established >methodology to follow in this cases (a way of making an "educated guess" for >the geometry of the TS)? >Do you think the outcoming of the reaction being two ions requires a special >treatment? >I would gladly receive any piece of information about the location of >transition states either in general or in electrocyclic reactions. > >Thank you in advance. > >Viv. > > > > >_________________________________________________________________ >Con MSN Hotmail súmese al servicio de correo electrónico más grande del >mundo. http://www.hotmail.com/ES > > > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > --- Dr. Klaus Stark Product Manager, Quantum Chemistry Accelrys Inc. 9685 Scranton Road San Diego, CA, 92 121 - 3752 Phone : ++1-858-799-5243 Fax : ++1-858-799-5100 E-Mail : kstark@accelrys.com Web Page : http://www.accelrys.com