A general approach for retrosynthetic molecular core analysis.

ABSTRACT: Scaffold analysis of compound data sets has reemerged as a chemically interpretable alternative to machine learning for chemical space and structure-activity relationships analysis. In this context, analog series-based scaffolds (ASBS) are synthetically relevant core structures that represent individual series of analogs. As an extension to ASBS, we herein introduce the development of a general conceptual framework that considers all putative cores of molecules in a compound data set, thus softening the often applied "single molecule-single scaffold" correspondence. A putative core is here defined as any substructure of a molecule complying with two basic rules: (a) the size of the core is a significant proportion of the whole molecule size and (b) the substructure can be reached from the

SUBMITTER: Naveja JJ 

PROVIDER: S-EPMC6760108 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature