Tautomers and topomers: challenging the uncertainties of direct physicochemical modeling
DOI: 10.1007/S10822-010-9330-Z
关键词:
摘要: To address the goal of improved discovery decision making, uncertainties physicochemical modeling, as exemplified by tautomer identification, are contrasted with methods focused exclusively on sole experimental system variable, changes in ligand structures, topomers.
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