Article

Integrating Multi-Structure Covalent Docking with Machine Learning Consensus Scoring Enhances Virtual Screening of Human Acetylcholinesterase Inhibitors

2025-10-01

Abstract excerpt

Acetylcholinesterase (AChE) inhibition is a key mechanism in the treatment of neurodegenerative diseases and in counteracting toxic exposures to pesticides and nerve agents. However, virtual screening of AChE remains challenging due to the enzyme’s structural flexibility and the chemical diversity of its covalently binding inhibitors. In this study, we developed an in silico protocol that integrates multi-structur...

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Literature Corpus work: 7c559fad-c626-5850-a560-adffd52cbc84
DOI: 10.1101/2025.09.29.679420

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Integrating Multi-Structure Covalent Docking with Machine Learning Consensus Scoring Enhances Virtual Screening of Human Acetylcholinesterase InhibitorsDOI 10.1101/2025.09.29.679420Read

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