Benchmarking Reverse Docking through AlphaFold2 Human Proteome

Abstract excerpt

Predicting binding of a small molecule to the human proteome by reverse docking methods, we can predict the target interactions of drug compounds in the human body, as well as further evaluate their potential off-target effects or toxic side effects. In this study, we constructed 11 pipelines to evaluate and benchmark thoroughly the predictive capabilities of these reverse docking pipelines. The pipelines were bui...

Topics

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• Algorithms
• Computational Biology
• Computational Drug Discovery Methods
• Computer Simulation
• Drug Design
• Monoclonal and Polyclonal Antibodies Research
• Mutation
• RNA and protein synthesis mechanisms

Identifiers and source

Literature Corpus work

4cb06628-2937-5b0e-a8af-7d56e5478730

DOI

10.1101/2023.12.16.572027