ChemFH: an integrated tool for screening frequent false positives in chemical biology and drug discovery.

ABSTRACT: High-throughput screening rapidly tests an extensive array of chemical compounds to identify hit compounds for specific biological targets in drug discovery. However, false-positive results disrupt hit compound screening, leading to wastage of time and resources. To address this, we propose ChemFH, an integrated online platform facilitating rapid virtual evaluation of potential false positives, including colloidal aggregators, spectroscopic interference compounds, firefly luciferase inhibitors, chemical reactive compounds, promiscuous compounds, and other assay interferences. By leveraging a dataset containing 823 391 compounds, we constructed high-quality prediction models using multi-task directed message-passing network (DMPNN) architectures combining uncertainty estimation, yielding an

SUBMITTER: Shi S 

PROVIDER: S-EPMC11223804 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature