Hopfinger A J, Battershell R D
J Med Chem. 1976 May;19(5):569-73. doi: 10.1021/jm00227a001.
The solvent-dependent conformational analysis procedure (SCAP) has been used to predict the octanol-water partition coefficients of 20 different compounds with an average absolute error of 9%. SCAP predicts partition coefficients almost as well as the Hansch procedure using pi constants where the absolute error for the 20 compounds is 5%. In addition to estimating partition coefficients, SCAP allows direct calculation of the corresponding solute-solvent interaction free energies. Moreover, binding free energies, based upon hydrophobic and polar interactions, may also be computed. Such free energies are not calculable using other available methods. SCAP also allows solvation free energies to be compared to, or analyzed with, the various intramolecular free energies of the solute molecule as well as all other associated conformational properties.
溶剂依赖构象分析程序（SCAP）已被用于预测20种不同化合物的正辛醇-水分配系数，平均绝对误差为9%。SCAP预测分配系数的能力几乎与使用π常数的Hansch程序相当，20种化合物的绝对误差为5%。除了估计分配系数外，SCAP还允许直接计算相应的溶质-溶剂相互作用自由能。此外，基于疏水和极性相互作用的结合自由能也可以计算。使用其他现有方法无法计算此类自由能。SCAP还允许将溶剂化自由能与溶质分子的各种分子内自由能以及所有其他相关的构象性质进行比较或分析。
