title: 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.
authors.affiliation: Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. ke291@cam.ac.uk.
authors.forename: Kristaps
authors.initials: K
authors.lastname: Ermanis
authors.forename: Kevin E B
authors.initials: KE
authors.lastname: Parkes
authors.forename: Tatiana
authors.initials: T
authors.lastname: Agback
authors.forename: Jonathan M
authors.initials: JM
authors.lastname: Goodman
mesh_terms: D001331:Automation; D004339:Drug Compounding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D012984:Software