The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory.

ABSTRACT: Results are reported for octanol-water partition coefficients (log P) of the neutral states of drug-like molecules provided during the SAMPL6 (Statistical Assessment of Modeling of Proteins and Ligands) blind prediction challenge from applying the "embedded cluster reference interaction site model" (EC-RISM) as a solvation model for quantum-chemical calculations. Following the strategy outlined during earlier SAMPL challenges we first train 1- and 2-parameter water-free ("dry") and water-saturated ("wet") models for n-octanol solvation Gibbs energies with respect to experimental values from the "Minnesota Solvation Database" (MNSOL), yielding a root mean square error (RMSE) of 1.5 kcal mol^-1 for the best-performing 2-parameter wet model, while the optimal water model developed f

SUBMITTER: Tielker N 

PROVIDER: S-EPMC7125249 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature