The SAMPL2 blind prediction challenge: introduction and overview
The SAMPL2 blind prediction challenge: introduction and overview
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DOI：
10.1007/s10822-010-9350-8
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发表时间：
2010-04-01
影响因子：
3.5
通讯作者：
Taylor, Peter J.
中科院分区：
文献类型：
--
作者：
Geballe, Matthew T.;Skillman, A. Geoffrey;Taylor, Peter J.
分子和水环境之间的相互作用支撑着溶液中发生的任何过程，从简单的化学反应到蛋白质与配体的结合再到蛋白质的聚集。分子与水相之间相互作用的基本度量，如气相和水之间的传递能或溶液中分子的两个互变异构体之间的能量差，仍然不是很容易用现有的计算方法进行准确预测。SAMPL2代表了第三次年度转移能量盲预测，并且第一次将互变异构体比率包括在挑战中。提交了60多组预测，每个参与者都试图估计他们预测中的误差，事实证明，这是一项对大多数人来说都很困难的任务。这种对转移能量场状态和互变构体比预测的盲目评估的结果都表明了该场表现良好的地方，并指出了当前方法的缺陷。
The interactions between a molecule and the aqueous environment underpin any process that occurs in solution, from simple chemical reactions to protein-ligand binding to protein aggregation. Fundamental measures of the interaction between molecule and aqueous phase, such as the transfer energy between gas phase and water or the energetic difference between two tautomers of a molecule in solution, remain nontrivial to predict accurately using current computational methods. SAMPL2 represents the third annual blind prediction of transfer energies, and the first time tautomer ratios were included in the challenge. Over 60 sets of predictions were submitted, and each participant also attempted to estimate the error in their predictions, a task that proved difficult for most. The results of this blind assessment of the state of the field for transfer energy and tautomer ratio prediction both indicate where the field is performing well and point out flaws in current methods.