Virtual screening for small-molecule pathway regulators by image-profile matching.

ABSTRACT: Identifying the chemical regulators of biological pathways is a time-consuming bottleneck in developing therapeutics and research compounds. Typically, thousands to millions of candidate small molecules are tested in target-based biochemical screens or phenotypic cell-based screens, both expensive experiments customized to each disease. Here, our uncustomized, virtual, profile-based screening approach instead identifies compounds that match to pathways based on the phenotypic information in public cell image data, created using the Cell Painting assay. Our straightforward correlation-based computational strategy retrospectively uncovered the expected, known small-molecule regulators for 32% of positive-control gene queries. In prospective, discovery mode, we efficiently identified new comp

SUBMITTER: Rohban MH 

PROVIDER: S-EPMC9509476 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature