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Tautomers and topomers: challenging the uncertainties of direct physicochemical modeling

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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.

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Authors and Affiliations

  1. Tripos, Inc., 1699 South Hanley Road, St. Louis, MO, 63144, USA

    Richard D. Cramer

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  1. Richard D. Cramer
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Correspondence to Richard D. Cramer.

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Cramer, R.D. Tautomers and topomers: challenging the uncertainties of direct physicochemical modeling. J Comput Aided Mol Des 24, 617–620 (2010). https://doi.org/10.1007/s10822-010-9330-z

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  • DOI: https://doi.org/10.1007/s10822-010-9330-z

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