Kramer, Christian, Ertl, Peter and Liedl, Klaus R (2015) UNIQUE MACROCYCLES IN THE TAIWAN TCM DATABASE. Planta Medica.

Abstract

Chemical space coverage within natural product databases is an important criterion for the selection of databases for virtual screening. Chemical space analysis can also provide valuable hints towards chemical substructures that are responsible for medical activity. We therefore developed a protocol for structurally characterizing the chemical space covered in specific natural product databases by comparing it to a “standard” natural product scaffold distribution.
In this contribution, we analyze the structural characteristics of the TCM database@Taiwan as an example. While we do not find any very characteristic small molecule scaffolds, we find that there are a number of specific macrocyclic scaffolds that are highly enriched in the TCM database@Taiwan. This surprising finding points towards underused regions in chemical space with a big potential for biological impact.

Item Type:	Article
Keywords:	cheminformatics, natural products, macrocycles, scaffolds
Date Deposited:	26 Apr 2016 23:45
Last Modified:	26 Apr 2016 23:45
URI:	https://oak.novartis.com/id/eprint/23015