Biological activity-based modeling identifies antiviral leads against SARS-CoV-2.

ABSTRACT: Computational approaches for drug discovery, such as quantitative structure-activity relationship, rely on structural similarities of small molecules to infer biological activity but are often limited to identifying new drug candidates in the chemical spaces close to known ligands. Here we report a biological activity-based modeling (BABM) approach, in which compound activity profiles established across multiple assays are used as signatures to predict compound activity in other assays or against a new target. This approach was validated by identifying candidate antivirals for Zika and Ebola viruses based on high-throughput screening data. BABM models were then applied to predict 311 compounds with potential activity against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Of

SUBMITTER: Huang R 

PROVIDER: S-EPMC9843700 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature