From owner-chemistry@ccl.net Fri Apr 10 12:55:01 2009 From: "Geoff Skillman skillman##eyesopen.com" To: CCL Subject: CCL: Invitation to Participate in SAMPL09 Message-Id: <-39058-090408163129-31968-t2dkCZuhhBM8+vzdYhEGuw/./server.ccl.net> X-Original-From: "Geoff Skillman" Date: Wed, 8 Apr 2009 16:31:25 -0400 Sent to CCL by: "Geoff Skillman" [skillman*_*eyesopen.com] On the heels of the publication of a special issue of J. Phys. Chem. B highlighting the results of SAMPL-1 (http://pubs.acs.org/toc/jpcbfk/113/14), we would like to invite you to participate in SAMPL-09. We expect this year's evaluation to be another great learning experience for those interested in improving solvation models and aqueous-phase simulations. SAMPL is an annual blinded evaluation of computational methods. This year, we are focusing on the prediction of transfer energies and tautomer ratios. We are pleased to have Peter Guthrie, University of Western Ontario, and Peter Taylor, Astra-Zeneca, retired, to curate the transfer energy and tautomer data sets respectively this year. The SAMPL challenge will allow you to make computational predictions on unpublished and obscure data compounds that are unlikely to have been part of any algorithms parameterization set. Further, many of the compounds have been selected to be pharmaceutically relevant, yet accessible to current approaches. This years data sets include compounds from three different categories: unknown, explanatory and investigatory. Unknown compounds have known but not generally available experimental values. Explanatory compounds have unexpected or interesting experimental values included and we hope you will be able to shed light on the physical processes responsible for the unusual values. Finally, the investigatory compounds have no known experimental measurements, yet are of particular theoretical interest. Together we hope each set will provide insights and spur discussions regarding the differing approaches for calculating the relevant physical properties. We will convene the SAMPL workshop in Montreal on June 18th and 19th at McGill University to discuss the computational prediction of physical properties including transfer energies and tautomer ratios. Topics will include this years predictions as well as methodologies, experimental techniques and future prediction challenges. Complete workshop details can be found at the sampl web site. We will do our best to accommodate all SAMPL participants who would like to speak at the workshop. Non-participants interested in presenting should email abstracts to sampl .. eyesopen.com by May 25th. If you are interested, please visit http://sampl.eyesopen.com to sign up and download one or more of the data sets. The transfer energies and tautomer ratios data sets are available now and the deadline for submission is May 18, 2009. Please feel free to extend this invitation to any of your colleagues. Best regards, Matt Geballe, Geoff Skillman & Anthony Nicholls, OpenEye Scientific Software Peter Guthrie, University of Western Ontario Peter Taylor, Astra Zeneca, retired