From owner-chemistry@ccl.net Thu Dec 20 02:05:01 2007 From: "Andreas Klamt klamt=-=cosmologic.de" To: CCL Subject: CCL: Setting up new (academic) research lab; software purchase questions Message-Id: <-35888-071220020126-29532-98BATifLAWO6+3brC2uz7g#server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 20 Dec 2007 08:01:11 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt:+:cosmologic.de] Hi Dave, this is an unusual CCL_entry! Anyway, if you like to have something really novel and different in your suite, try our COSMOtherm/COSMOfrag suite for ADME properties, pKa, drug similarity and much more. We probably have the most fundamental and ab initio (but still slightly fitted) approach to these properties. It is based on quantum chemistry combined with the COSMO-RS fluid phase thermodynamics. High-Throughput screening is enabled by COSMOfrag, which avoids the DFT/COSMO caclualtions for the individual compounds by taking the information from precalculated fragments of ~50000 druglike compounds. COSMOfrag/COSMOtherm runs ~5 compounds per second on a standard CPU. Best regards Andreas Dave . ccl_list~~giantscience.com schrieb: > Sent to CCL by: "Dave ." [ccl_list,,giantscience.com] > I'm in the process of setting up a new modeling research lab at MIT (academic lab). I'm trying to put together a budget for modeling software we'll want to purchase for the coming year. We will be part of a drug design effort, so we'll be doing the standard stuff associated with such an effort (visualization of ligands and proteins, docking, scoring [binding, ADME], etc.) We expect to have a lot of compounds/data flowing through via library screening. > > The software we already have access to (free to us) includes the MOE package, Pipeline Pilot, and the complete CambridgeSoft suite. > > The question is: What software should I budget purchasing? I was considering, in particular, the Schrodinger stuff. The quote I got was $11,500/year for a single license for their suite, or $5000/year for 20 "tokens", that will allow me to run run 3-4 of their programs simultaneously. Any suggestions/comments on this pricing and which option is preferable? > > I'd like to bring in Insight, because that's the program I've used for visualization for a long time, but I've heard that Accelrys' pricing is not too academic friendly. > > Alternatively, I can bring in the academic (nearly) freeware: Amber, Dock, Modeler, PyMol, etc. Of course, then you don't get the nice(r) integration of stuff like Schrodinger. > > I'm open to hearing alternatives, yes/nos, etc. We can definitely put money in the budget for modeling software. I just don't want to toss money into the street unnecessarily.> > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt]|[cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -----------------------------------------------------------------------------