Bioactivity descriptors for uncharacterized chemical compounds.

ABSTRACT: Chemical descriptors encode the physicochemical and structural properties of small molecules, and they are at the core of chemoinformatics. The broad release of bioactivity data has prompted enriched representations of compounds, reaching beyond chemical structures and capturing their known biological properties. Unfortunately, bioactivity descriptors are not available for most small molecules, which limits their applicability to a few thousand well characterized compounds. Here we present a collection of deep neural networks able to infer bioactivity signatures for any compound of interest, even when little or no experimental information is available for them. Our signaturizers relate to bioactivities of 25 different types (including target profiles, cellular response and clinical outcome

SUBMITTER: Bertoni M 

PROVIDER: S-EPMC8225676 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature