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Design of natural-product-inspired multi-target ligands by machine learning.

08:00 EDT 11th April 2019 | BioPortfolio

Summary of "Design of natural-product-inspired multi-target ligands by machine learning."

A virtual screening protocol based on machine learning models was used to identify mimetics of the natural product (-)-galantamine. This fully automated approach identified eight compounds with bioactivities on at least one of the macromolecular targets of (-)-galantamine, with different polypharmacological profiles. Two of the computer-generated hits possess an expanded spectrum of bioactivity on targets relevant to the treatment of Alzheimer's disease and are suitable for hit-to-lead expansion. These results advocate multi-target drug design by advanced virtual screening protocols based on chemically-informed machine learning models.

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This article was published in the following journal.

Name: ChemMedChem
ISSN: 1860-7187
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