Repository logo
 

Expanding DP4: application to drug compounds and automation.

Published version
Peer-reviewed

Repository DOI


Type

Article

Change log

Authors

Parkes, Kevin EB 
Agback, Tatiana 
Goodman, Jonathan M 

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.

Description

Keywords

Automation, Drug Compounding, Magnetic Resonance Spectroscopy, Software

Journal Title

Org Biomol Chem

Conference Name

Journal ISSN

1477-0520
1477-0539

Volume Title

Publisher

Royal Society of Chemistry (RSC)
Sponsorship
The authors wish to thank Medivir for the generous financial support.