Expanding DP4: application to drug compounds and automation

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.

Published in

Organic and Biomolecular Chemistry
2016, Volume: 14, number: 16, pages: 3943-3949
Publisher: ROYAL SOC CHEMISTRY

UKÄ Subject classification

Organic Chemistry


Publication identifier

DOI: https://doi.org/10.1039/c6ob00015k

Permanent link to this page (URI)

https://res.slu.se/id/publ/99461