Ermanis Kristaps, Parkes Kevin E B, Agback Tatiana, Goodman Jonathan M
Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
Org Biomol Chem. 2016 Apr 28;14(16):3943-9. doi: 10.1039/c6ob00015k. Epub 2016 Apr 5.
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.
DP4参数为核磁共振归属提供了一个置信水平，已被广泛用于帮助确定许多富含立体化学的分子结构。我们展示了该程序的一个改进版本，它可以作为Python脚本下载，而不是在网页浏览器中运行，并且除了能够使用商业软件包（施罗德公司的Macromodel和Jaguar；高斯）的输出外，还能分析开源分子建模程序（TINKER和NWChem）的输出。新的开源工作流程包含一种使用InChI字符串自动生成非对映异构体的方法，并已在一系列新结构上进行了测试。这种改进的工作流程允许快速方便地通过计算阐明结构和相对立体化学。
