Max Planck Institute for the Mathematics in the Sciences, Inselstrasse 22, DE-04103 Leipzig, Germany.
J Chem Phys. 2010 Jul 28;133(4):044104. doi: 10.1063/1.3458798.
We report on the results of testing the reference interaction site model (RISM) for the estimation of the hydration free energy of druglike molecules. The optimum model was selected after testing of different RISM free energy expressions combined with different quantum mechanics and empirical force-field methods of structure optimization and atomic partial charge calculation. The final model gave a systematic error with a standard deviation of 2.6 kcal/mol for a test set of 31 molecules selected from the SAMPL1 blind challenge set [J. P. Guthrie, J. Phys. Chem. B 113, 4501 (2009)]. After parametrization of this model to include terms for the excluded volume and the number of atoms of different types in the molecule, the root mean squared error for a test set of 19 molecules was less than 1.2 kcal/mol.
我们报告了参考相互作用位点模型（RISM）在估计类药性分子水合自由能方面的测试结果。经过测试不同的 RISM 自由能表达式与不同的量子力学和经验力场方法的结构优化和原子部分电荷计算相结合，选择了最佳模型。最终模型对于从 SAMPL1 盲测挑战集[J. P. Guthrie, J. Phys. Chem. B 113, 4501 (2009)]中选择的 31 个分子的测试集给出了系统误差，标准偏差为 2.6 kcal/mol。在将该模型参数化以包括排除体积项和分子中不同类型原子数项后，19 个分子的测试集的均方根误差小于 1.2 kcal/mol。
