Dear Colleague,

This is to announce that OpenEye is coordinating a blind challenge (SAMPL- Statistical Assessment of the Modeling of Proteins and Ligands) for computational chemistry at our next meeting in Santa Fe, NM, March 19th, 2008. Three industrial groups, Abbott Labs, GlaxoSmithKline and Vertex Pharmaceuticals have donated significant data sets for the prediction of protein-ligand interactions. In addition, Peter Guthrie from the University of Western Ontario, with assistance from the Chemical Computing Group, has prepared a set of vacuum-water transfer energies. Each industrial data set consists of thirty to forty ligands with associated protein-ligand structures and a range of affinities (uncorrelated with molecular weight). These will be used to test virtual screening, pose prediction and affinity estimation, while the Guthrie data set is sixty three molecules that include several that are poly-functional and flexible. This data will be made available over the coming month, with a final submission date of 19th of February, 2008.

This is not (yet) a truly blind challenge. In the case of the protein-ligand data, some compounds have been reported in the literature and most are covered by patents, while the vacuum-water transfer energies have been culled from sources hard, but not impossible, to find. This is more an obfuscated test and not intended to be a competition. Instead, it's an opportunity to blind-test methods and approaches on data sets and to learn from the experience, as we did to a more limited extent at our last meeting. Inevitably, though, the competitive nature of our field will cause some to think twice before joining such an endeavor. To counter this we propose to allow contributors to remain anonymous, unless they chose otherwise. While all submitted results will be retained and used for statistical analysis, names and institutions may be removed upon request. Groups are free to use whatever tools they wish, as long as a complete description of the process is included as ancillary data. If possible, we will attempt to use this description and have outstanding results independently verified. Finally, to avoid concerns of conflicts of interest, OpenEye will only contribute anonymously or via independent groups using out tools. The one exception will be Peter Guthrie's solvation energy set as here only Peter has the answers.

The results will be presented on the third day of our CUP meeting next year. Any non-anonymous predictor is welcome to present on their methods and results, although the time per talk may depend on how many want to contribute. We, and the data providers, will write up a summary of the event for publication. Predictors may preview and comment on this paper, and are free to write their own descriptions of the event using data subsequently made public.

If this interests you at all, please visit sampl.eyesopen.com for an expanded introduction, a place to register and to view the on-line agreement. If you have further questions, please contact sampl@eyesopen.com.

Yours sincerely,

Anthony Nicholls, PhD
CEO, President
OpenEye Scientific Software, Inc.
Santa Fe, NM, 505-473-7385 x61

A. Geoffrey Skillman, MD PhD
Vice President, Research
OpenEye Scientific Software, Inc.
Santa Fe, NM, 505-473-7385 x68