ClassyFire: automated chemical classification with a comprehensive, computable taxonomy.

ABSTRACT:

Background

Scientists have long been driven by the desire to describe, organize, classify, and compare objects using taxonomies and/or ontologies. In contrast to biology, geology, and many other scientific disciplines, the world of chemistry still lacks a standardized chemical ontology or taxonomy. Several attempts at chemical classification have been made; but they have mostly been limited to either manual, or semi-automated proof-of-principle applications. This is regrettable as comprehensive chemical classification and description tools could not only improve our understanding of chemistry but also improve the linkage between chemistry and many other fields. For instance, the chemical classification of a compound could help predict its metabolic fate in humans, its druggability

SUBMITTER: Djoumbou Feunang Y 

PROVIDER: S-EPMC5096306 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature