Pharmacophore Modeling Using Machine Learning for Screening the Blood-Brain Barrier Permeation of Xenobiotics.

ABSTRACT: Daily exposure to xenobiotics affects human health, especially the nervous system, causing neurodegenerative diseases. The nervous system is protected by tight junctions present at the blood-brain barrier (BBB), but only molecules with desirable physicochemical properties can permeate it. This is why permeation is a decisive step in avoiding unwanted brain toxicity and also in developing neuronal drugs. In silico methods are being implemented as an initial step to reduce animal testing and the time complexity of the in vitro screening process. However, most in silico methods are ligand based, and consider only the physiochemical properties of ligands. However, these ligand-based methods have their own limitations and sometimes fail to predict the BBB permeation of xenobiotics. The objectiv

SUBMITTER: Kumar S 

PROVIDER: S-EPMC9602466 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature