Design of natural-product-inspired multi-target ligands by machine learning.
Design of natural-product-inspired multi-target ligands by machine learning.
ChemMedChem. 2019 Apr 11;:
Authors: Grisoni F, Merk D, Friedrich L, Schneider G
Abstract
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.
PMID: 30973672 [PubMed - as supplied by publisher]
Source: ChemMedChem - Category: Chemistry Authors: Grisoni F, Merk D, Friedrich L, Schneider G Tags: ChemMedChem Source Type: research