Partition coefficients for the SAMPL5 challenge using transfer free energies

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• 作者：Michael R. Jones ; Bernard R. Brooks…
• 关键词：SAMPL ; Distribution coefficient ; Partition coefficient ; Water ; Cyclohexane ; SMD ; B3PW91 ; DFT ; Solvation
• 刊名：Journal of Computer-Aided Molecular Design
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：30
• 期：11
• 页码：1129-1138
• 全文大小：1837KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Physical Chemistry; Computer Applications in Chemistry; Animal Anatomy / Morphology / Histology;
• 出版者：Springer International Publishing
• ISSN：1573-4951
• 卷排序：30

文摘

SAMPL challenges (Mobley et al. in J Comput Aided Mol Des 28:135–150, 2014; Skillman in J Comput Aided Mol Des 26:473–474, 2012; Geballe in J Comput Aided Mol Des 24:259–279, 2010; Guthrie in J Phys Chem B 113:4501–4507, 2009) provide excellent opportunities to assess theoretical approaches on new data sets with a goal of gaining greater insight towards protein and ligand modeling. In the SAMPL5 experiment, cyclohexane–water partition coefficients were determined using a vertical solvation scheme in conjunction with the SMD continuum solvent model. Several DFT functionals partnered with correlation consistent basis sets were evaluated for the prediction of the partition coefficients. The approach chosen for the competition, a B3PW91 vertical solvation scheme, yields a mean absolute deviation of 1.9 logP units and performs well at estimating the correct hydrophilicity and hydrophobicity for the full SAMPL5 molecule set.