互变异构体和拓扑异构体：直接物理化学建模不确定性的挑战。
Tautomers and topomers: challenging the uncertainties of direct physicochemical modeling.
机构信息
Tripos, Inc., 1699 South Hanley Road, St. Louis, MO, 63144, USA.
出版信息
J Comput Aided Mol Des. 2010 Jun;24(6-7):617-20. doi: 10.1007/s10822-010-9330-z. Epub 2010 Mar 21.
PMID:20306282
Abstract
To address the goal of improved discovery decision making, the uncertainties of physicochemical modeling, as exemplified by tautomer identification, are contrasted with methods focused exclusively on the sole experimental system variable, the changes in ligand structures, as exemplified by topomers.
摘要
为了实现改善发现决策制定的目标，本文对比了例证为互变异构体鉴定的物理化学建模不确定性，以及例证为配体结构变化的拓扑异构方法，这些方法仅关注单一实验系统变量。
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