The SAMPL Challenge is an attempt to provide a blind, prospective prediction challenge to the entire field of computational chemistry.  The most recent challenge, SAMPL3, involved three separate sections:  prediction of transfer energies (solvation free energies) of simple scaffolds with increasing chlorination, prediction of binding affinities of host-guest systems, and prediction of fragment binding affinities from a prospective fragment screen.  With excellent participation across the three challenges, SAMPL3 provides an unbiased look at how well the modeling field performs at predicting transfer energies, host-guest binding affinities, and fragment binding affinities.  SAMPL also illuminates some of the unexpected challenges and pitfalls in actually participating in and organizing a blind prediction challenge.

Blind prediction in the SAMPL3 challenge: Transfer energies, host-guest binding affinity, and fragment binding affinity

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.