Issue 16, 2016

Expanding DP4: application to drug compounds and automation


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

Supplementary files

Article information

Article type
05 Jan 2016
23 Mar 2016
First published
23 Mar 2016
This article is Open Access
Creative Commons BY license

Org. Biomol. Chem., 2016,14, 3943-3949

Author version available

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

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity