Best contribution to SAMPL5 blind challenge

The official presentation of the results during the 1st Annual 3DR Workshop (9-11 Mar, 2016, La Jolla) revealed that the COSMOtherm predictions performed best in overall RMS-deviation to experiment and also in ranking the drugs among each other. The COSMOtherm prediction yielded an error of 2.1 log-units, while the second best contribution achieved an RMSE of 2.7 log-units. Further discussion between organizers and participants lead to the conclusion that a significant proportion of the errors was likely to be due to problems arising from very polar compounds in alkane. See details of the SAMPL5 blind challenge.

COSMOtherm predictions publshed in:
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set, A. Klamt, F. Eckert, J. Reinisch, K. Wichman, J. Comp. Aid. Mol. Des. , DOI: 10.1007/s10822-016-9927-y

COSMOtherm (#16) achieved the best correlation coefficient. The figure showsn only the best 31 contributions.

Go back