OpenEye Scientific Software, Santa Fe, NM 87508, USA.
J Comput Aided Mol Des. 2012 May;26(5):489-96. doi: 10.1007/s10822-012-9568-8. Epub 2012 Apr 3.
Prediction of the free energy of solvation of a small molecule, or its transfer energy, is a necessary step along the path towards calculating the interactions between molecules that occur in an aqueous environment. A set of these transfer energies were gathered from the literature for series of chlorinated molecules with varying numbers of chlorines based on ethane, biphenyl, and dibenzo-p-dioxin. This focused set of molecules were then provided as a blinded challenge to assess the ability of current computational solvation methods to accurately model the interactions between water and increasingly chlorinated compounds. This was presented as part of the SAMPL3 challenge, which represented the fourth iterative blind prediction challenge involving transfer energies. The results of this exercise demonstrate that the field in general has difficulty predicting the transfer energies of more highly chlorinated compounds, and that methods seem to be erring in the same direction.
预测小分子的溶剂化自由能或其迁移能，是计算发生在水相环境中的分子间相互作用的必要步骤。从文献中收集了一系列基于乙烷、联苯和二苯并对二恶英的不同氯原子数的氯化分子的迁移能。然后，将这组重点分子作为一项盲测挑战，以评估当前计算溶剂化方法准确模拟水与越来越多氯化化合物之间相互作用的能力。这是 SAMPL3 挑战赛的一部分，该挑战赛代表了第四次涉及迁移能的迭代盲测预测挑战赛。该研究结果表明，一般来说，该领域难以预测高氯化化合物的迁移能，而且方法似乎朝着相同的方向出错。
