Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany.
J Chem Inf Model. 2011 Sep 26;51(9):2408-16. doi: 10.1021/ci200276v. Epub 2011 Aug 29.
Quantitative structure-property relationships for predicting the water-octanol partition coefficient, logP(OW), are reported. The models are based on local properties calculated at the standard isodensity surface using semiempirical molecular orbital theory and use descriptors obtained as the areas of the surface found in each bin in a predefined binning scheme. The effect of conformation is taken into account but was found to have little effect on the predictive power of the models. A detailed error analysis suggests that the accuracy of the models is limited by that of the experimental data and that the best possible performance is approximately ±0.5 log units. The models yield a local hydrophobicity function at the surface of the molecules.
本文报道了用于预测水-辛醇分配系数（logP(OW)）的定量构效关系。这些模型基于在标准等密度表面上使用半经验分子轨道理论计算的局部性质，并使用在预定义分箱方案的每个箱中找到的表面区域作为描述符。构象的影响被考虑在内，但发现对模型的预测能力影响不大。详细的误差分析表明，模型的准确性受到实验数据的限制，最佳性能约为±0.5 个对数单位。这些模型生成分子表面的局部疏水性函数。
