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Issue 16, 2016
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Expanding DP4: application to drug compounds and automation

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Abstract

The DP4 parameter, which provides a confidence level for NMR assignment, has been widely used to help assign the structures of many stereochemically-rich molecules. We present an improved version of the procedure, which can be downloaded as Python script instead of running within a web-browser, and which analyses output from open-source molecular modelling programs (TINKER and NWChem) in addition to being able to use output from commercial packages (Schrodinger's Macromodel and Jaguar; Gaussian). The new open-source workflow incorporates a method for the automatic generation of diastereomers using InChI strings and has been tested on a range of new structures. This improved workflow permits the rapid and convenient computational elucidation of structure and relative stereochemistry.

Graphical abstract: Expanding DP4: application to drug compounds and automation

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Publication details

The article was received on 05 Jan 2016, accepted on 23 Mar 2016 and first published on 23 Mar 2016


Article type: Paper
DOI: 10.1039/C6OB00015K
Citation: Org. Biomol. Chem., 2016,14, 3943-3949
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    Expanding DP4: application to drug compounds and automation

    K. Ermanis, K. E. B. Parkes, T. Agback and J. M. Goodman, Org. Biomol. Chem., 2016, 14, 3943
    DOI: 10.1039/C6OB00015K

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