Yakugaku Zasshi. 2023;143(4):369-375. doi: 10.1248/yakushi.22-00219.
ABSTRACT
Today computational chemistry has become an established tool for medicinal chemists. However, softwares are becoming more sophisticated, and in order to master the tools, a wide range of fundamental competency such as thermodynamics, statistics, and physical chemistry are required in addition to chemical creativity. As a result, a software might be used as a black box. In this article, I would like to introduce what a simple computational conformation analysis can do and my experience of using it in actual wet research.
PMID:37005239 | DOI:10.1248/yakushi.22-00219
