"Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool.

ABSTRACT: The scaffold representation is widely employed to classify bioactive compounds on the basis of common core structures or correlate compound classes with specific biological activities. In this paper, we present a novel approach called "Molecular Anatomy" as a flexible and unbiased molecular scaffold-based metrics to cluster large set of compounds. We introduce a set of nine molecular representations at different abstraction levels, combined with fragmentation rules, to define a multi-dimensional network of hierarchically interconnected molecular frameworks. We demonstrate that the introduction of a flexible scaffold definition and multiple pruning rules is an effective method to identify relevant chemical moieties. This approach allows to cluster together active molecules belonging to diff

SUBMITTER: Manelfi C 

PROVIDER: S-EPMC8299179 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature