CCL: Invitation to Participate in SAMPL09

 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 computational predictions on unpublished and obscure data compounds that are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