From owner-chemistry@ccl.net Wed Jan 9 04:35:00 2008 From: "Lothar Terfloth lothar.terfloth.-$-.mol-net.com" To: CCL Subject: CCL: Announcement: Release of isoCYP 1.0 Message-Id: <-36005-080109043113-20930-2IWJegrZpGzy5aXx9xU5IQ-$-server.ccl.net> X-Original-From: Lothar Terfloth Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 09 Jan 2008 10:29:48 +0100 MIME-Version: 1.0 Sent to CCL by: Lothar Terfloth [lothar.terfloth===mol-net.com] Dear CCL'ers, -------------------------------------------------------------- Molecular Networks Announces the Release of isoCYP Version 1.0 for the Prediction of Isoform Specificity of Human Cytochrome P450 Substrates -------------------------------------------------------------- isoCYP provides a fast method to predict the predominant human cytochrome P450 isoform by which a given organic compound is metabolized in phase I. It has been specifically designed for drug-like molecules to support scientists in early stages of drug design and discovery projects to identify and eliminate compounds with inappropriate pharmacokinetc properties, e.g., in ADMET or risk assessment studies. The underlying model in isoCYP includes the isoform specificities for cytochrome P450 3A4, 2D6 and 2C9 substrates. Further Information about isoCYP -------------------------------------------------------------- Further Information about isoCYP can be found at the product page of isoCYP at www.molecular-networks.com/software/isocyp or directly contact us at info]![molecular-networks.com. isoCYP is available as GUI version and as XT version (GUI and batch mode version). In addition, a component for SciTegic Pipeline Pilot is available. Interested parties are invited to download a 30 days evaluation copy of isoCYP at www.molecular-networks.com/php/profile.php (Download Area), or to test it online at www.molecular-networks.com/online_demos/cyp450 (isoCYP web service). -------------------------------------------------------------- Molecular Networks GmbH www.molecular-networks.com info]![molecular-networks.com -------------------------------------------------------------- -- -------------------------------------------------------- Dr. Lothar Terfloth Tel. +49-9131-9790623 Molecular Networks GmbH Fax: +49-9131-815 669 Henkestr. 91 D-91052 Erlangen Germany email: Lothar.Terfloth]![mol-net.com www: http://www.mol-net.com -------------------------------------------------------- From owner-chemistry@ccl.net Wed Jan 9 07:22:00 2008 From: "Justin Finnerty justin.finnerty-#-uni-oldenburg.de" To: CCL Subject: CCL:G: Timing of One SCF Iteration cycle Message-Id: <-36006-080109062601-22825-ohWL70m/3Suc6btpUelkKg[-]server.ccl.net> X-Original-From: Justin Finnerty Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 09 Jan 2008 11:41:00 +0100 Mime-Version: 1.0 Sent to CCL by: Justin Finnerty [justin.finnerty|,|uni-oldenburg.de] On Tue, 2008-01-08 at 16:10 -0500, Green Power powergreen * gmail.com wrote: > Dear All, > > Anybody can tell me how to check the time for one SCF iteration cycle > using Gaussian. > Thank you in advance. > As Jozsef Csontos suggested, however you will need to use the #P directive to get timing information into your output file. For more info on #P look up the "#" keyword in the manual or Gaussian homepage Cheer Justin -- Dr Justin Finnerty Rm W3-1-218 Ph 49 (441) 798 3726 Carl von Ossietzky Universität Oldenburg From owner-chemistry@ccl.net Wed Jan 9 10:33:00 2008 From: "Cristian Bologa cbologa!^!salud.unm.edu" To: CCL Subject: CCL: Ligand Based Virtual Screening Success Stories Message-Id: <-36007-080108203502-27000-WAblihHHRp0J61iRYD+s6w{=}server.ccl.net> X-Original-From: "Cristian Bologa" Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=US-ASCII Date: Tue, 08 Jan 2008 17:52:42 -0700 Mime-Version: 1.0 Sent to CCL by: "Cristian Bologa" [cbologa*o*salud.unm.edu] Hi Sebastian, It was not a new drug, but LBVS helped us to find the first selective = antagonist for a new cancer target, GPR30. http://www.nature.com/nrd/journal/v5/n5/full/nrd2042.html=20 http://www.nature.com/nchembio/journal/v2/n4/full/nchembio775.html Regards, -Cristian Cristian Bologa, Ph.D. Research Associate Professor, Division of Biocomputing, Univ. of New Mexico, School of Medicine, MSC11 6145, Research Incubator Building, 2703 Frontier NE, Albuquerque, NM 87131 tel: +1-505-272-6509 fax:+1-505-272-0238 >>> "Sebastian Rohrer s.rohrer(a)tu-bs.de" = 1/8/2008 10:06 AM >>> Sent to CCL by: Sebastian Rohrer [s.rohrer[-]tu-bs.de] Hi all, I am compiling a few slides for our students about ligand based VS. Can=20 anybody point me to some references where ligand based virtual screening=20= actually succeeded in a prospective manner (i.e. finding new drugs)? Thanks a lot, Sebastian --=20 Sebastian Rohrer AK Baumann - Molecular Modelling Group Institute of Pharmaceutical Chemistry Braunschweig University of Technology Beethovenstr. 55 38106 Braunschweig Germany Phone: +49-531-3912797 -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_message=20=20 Subscribe/Unsubscribe:=20=20=20 Job: http://www.ccl.net/jobs=20=20http://www.ccl.net/spammers.txt=20=20 From owner-chemistry@ccl.net Wed Jan 9 11:07:00 2008 From: "Geoff Skillman skillman%a%eyesopen.com" To: CCL Subject: CCL: Ligand Based Virtual Screening Success Stories Message-Id: <-36008-080108172356-20274-TEM+QCqOohK9HgpMIymT9Q**server.ccl.net> X-Original-From: Geoff Skillman Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 08 Jan 2008 14:33:09 -0700 MIME-Version: 1.0 Sent to CCL by: Geoff Skillman [skillman++eyesopen.com] Sebastian- Here's a couple 3D ligand-based studies. "A Shape-Based 3-D Scaffold Hopping Method and its Application to a Bacterial Protein-Protein Interaction", Rush, T.S., Grant, J.A., Mosyak, L., Nicholls, A., J. Med. Chem. 48 (2005) 1489-1495. "Scaffold hopping, synthesis and structure-activity relationships of 5,6-diaryl-pyrazine-2-amide derivatives: A novel series of CB1 receptor antagonists", Jonas Boström, Kristina Berggren, Thomas Elebring, Peter J. Greasleya and Michael Wilstermanna, Bioorganic & Medicinal Chemistry, 15 (2007) pp 4077-4084. Sebastian Rohrer s.rohrer(a)tu-bs.de wrote: > > Sent to CCL by: Sebastian Rohrer [s.rohrer[-]tu-bs.de] > Hi all, > > I am compiling a few slides for our students about ligand based VS. Can > anybody point me to some references where ligand based virtual screening > actually succeeded in a prospective manner (i.e. finding new drugs)? > > Thanks a lot, > > Sebastian > -- ================================= A. Geoffrey Skillman, MD PhD Vice President, Research OpenEye Scientific Software, Inc. skillman(-)eyesopen.com www.eyesopen.com From owner-chemistry@ccl.net Wed Jan 9 11:47:00 2008 From: "Ivanciuc, Ovidiu I. oiivanci..utmb.edu" To: CCL Subject: CCL: Ligand Based Virtual Screening Success Stories Message-Id: <-36009-080109112255-5396-n00+Rkv0puiljsa5u3KXIw**server.ccl.net> X-Original-From: "Ivanciuc, Ovidiu I." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 9 Jan 2008 10:18:48 -0600 MIME-Version: 1.0 Sent to CCL by: "Ivanciuc, Ovidiu I." [oiivanci[*]utmb.edu] >>I am compiling a few slides for our students about ligand based VS. = Can=20 >>anybody point me to some references where ligand based virtual = screening=20 >>actually succeeded in a prospective manner (i.e. finding new drugs)? For 14 examples, see Table 1, page 436, in: Reviews in Computational Chemistry, Volume 23, Eds.: K. B. Lipkowitz and = T. R. Cundari. Wiley-VCH, Weinheim, 2007 Chapter 7 by Donald Boyd Regards, Ovidiu