From owner-chemistry@ccl.net Mon Oct 1 07:56:00 2012 From: "Tim Cheeseright tim]_[cresset-group.com" To: CCL Subject: CCL: sparkV10 Released, Update to FieldStere (Leading Bioisostere Tool) Message-Id: <-47693-121001071222-14435-aNFWrOSxLbTqfvTpwaXihg!=!server.ccl.net> X-Original-From: "Tim Cheeseright" Date: Mon, 1 Oct 2012 07:12:20 -0400 Sent to CCL by: "Tim Cheeseright" [tim##cresset-group.com] sparkV10 is the next generation of our bioisostere searching tool FieldStere. Building on the excellent results obtained with FieldStere we have introduced new science and an improved user interface with the release of sparkV10. The Cresset proV10 range of products incorporates the next generation of our proprietary molecular mechanics XED force field (http://www.cresset-group.com/about-us/technology/). XED3 was first released with forgeV10 and includes improved field patterns surrounding aromatic halogens, improved fields around kinase hinge binding moieties and a radical change in the handling of nitrogen. It has long been known that nitrogen atoms do not exist in exclusively planar or pyrimidal geometries yet all molecular mechanics force fields model it in one of these two states. XED3 breaks this mould allowing nitrogen atoms to flex between the two states in an analogue fashion as the degree of hybridization with neighboring groups changes. Other specific improvements over FieldStere: * Cluster results based on Murcko scaffold (including or ignoring hetero-atoms), choose to sub-divide these based on a substituent analysis. * Rescore all results against a forgeV10 3D QSAR model. * Search the supplied fragment databases for specific fragments. * Add Optibrium StarDrop model scores to every result. sparkV10 is a free upgrade for all existing FieldStere customers. If you have not received your upgrade instructions then please contact me at tim#cresset-group.com Find out more about sparkV10 at http://www.cresset-group.com/products/spark/ and the release at http://www.cresset-group.com/2012/09/sparkv10-released/ Tim Cheeseright Director, Products Cresset BioMolecular Discovery Ltd UK From owner-chemistry@ccl.net Mon Oct 1 08:54:01 2012 From: "Andreas Klamt klamt**cosmologic.de" To: CCL Subject: CCL: Release Announcement: COSMOsim3D and COSMOsar3D, versions 1.0 Message-Id: <-47694-121001085156-4757-ydE9fsujSd52x5eWAw+jrw**server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Mon, 01 Oct 2012 14:51:44 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt**cosmologic.de] Dear CCLers, I hereby like to announce our first releases of the COSMO-RS based 3D-QSAR tools COSMOsar3D and COSMOsim3D. As we have recently demonstrated in a series of papers in JCIM (http://pubs.acs.org/doi/abs/10.1021/ci300231t and http://pubs.acs.org/doi/abs/10.1021/ci300205p), via the novel concept of a grid of local sigma profiles these two techniques provide a bridge from the sound quantum chemically based liquid phase thermodynamics of COSMO-RS to 3D drug design, e.g. drug similarity, alignment, and molecular field analysis. As derived from quantum chemistry, the local sigma profiles are generally applicable to almost any chemical compound without parameterization and they include essentiall the complete information for the quantification of ligand-solvent and ligand receptor interactions. Furthermore, we have proven theoretically that the free energy of a ligand in a receptor environment, as well as in a solvent, must be a linear functional of the local sigma profiles. Hence these descriptors are excellently suited for PLS analysis. Indeed, in our COSMOsar3D paper we demonstrate that COSMOsar3D appears outperform exisiting 3D-QSAR techniques with respect to accuracy and robustness. The software is available permanent licensing and for free evaluation (2 months). For further info send an e-mail to info^-^cosmologic.de. Best regards Andreas -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt^-^cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] Join us at the 4th-COSMO-RS-Symposium April 2013 Details at www.cosmologic.de/symposium2013 HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Mon Oct 1 23:04:01 2012 From: "Guenter Grethe ggrethe]![att.net" To: CCL Subject: CCL: Reminder - 2013 CINF-Accelrys Scholarship Message-Id: <-47695-121001213020-6402-YlFieNXJrc2T5kex/YFVSw() server.ccl.net> X-Original-From: "Guenter Grethe" Date: Mon, 1 Oct 2012 21:30:13 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe ~~ att.net] CINF Scholarship for Scientific Excellence Sponsored by Accelrys The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by Accelrys is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to two scholarships valued at $1,000 each will be presented at the 245th ACS National Meeting in New Orleans, LA, April 7 11, 2013. Applicants must be enrolled at a certified college or university and must present a poster during the Welcoming Reception of the division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe()att.net, that you are applying for a scholarship. Submit your abstract at http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program in the session CINF Scholarship for Scientific Excellence. PACS will be open for abstract submissions on August 20, 2012, and close on October 15, 2012. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by January 31, 2013. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked Winner of Accelrys-CINF Scholarship for Scientific Excellence at the poster session. Guenter Grethe ggrethe()att.net