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Updated: Jun 22, 2026

Protein Target Prediction and Validation of Small Molecule Compound
Published on: February 23, 2024
A survey of across-target bioactivity results of small molecules in PubChem
Lianyi Han1, Yanli Wang, Stephen H Bryant
1National Center for Biotechnology Information, National Institutes of Health, Bethesda, MD 20894, USA.
Abstract:
This work provides an analysis of across-target bioactivity results in the screening data deposited in PubChem. Two alternative approaches for grouping-related targets are used to examine a compound's across-target bioactivity. This analysis identifies compounds that are selectively active against groups of protein targets that are identical or similar in sequence. This analysis also identifies compounds that are bioactive across unrelated targets. Statistical distributions of compound' across-target selectivity provide a survey to evaluate target specificity of compounds by deriving and analyzing bioactivity profile across a wide range of biological targets for tested small molecules in PubChem. This work enables one to select target specific inhibitors, identify promiscuous compounds and better understand the biological mechanisms of target-small molecule interactions.
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