Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.

ABSTRACT: In the recent SAMPL5 challenge, participants submitted predictions for cyclohexane/water distribution coefficients for a set of 53 small molecules. Distribution coefficients (log D) replace the hydration free energies that were a central part of the past five SAMPL challenges. A wide variety of computational methods were represented by the 76 submissions from 18 participating groups. Here, we analyze submissions by a variety of error metrics and provide details for a number of reference calculations we performed. As in the SAMPL4 challenge, we assessed the ability of participants to evaluate not just their statistical uncertainty, but their model uncertainty-how well they can predict the magnitude of their model or force field error for specific predictions. Unfortunately, this remains an

SUBMITTER: Bannan CC 

PROVIDER: S-EPMC5209301 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature