Dissecting celastrol with machine learning to unveil dark pharmacology.
Journal:
Chemical communications (Cambridge, England)
Published Date:
May 30, 2019
Abstract
By coalescing bespoke machine learning and bioinformatics analyses with cell-based assays, we unveil the pharmacology of celastrol. Celastrol is a direct modulator of the progesterone and cannabinoid receptors, and its effects correlate with the antiproliferative activity. We demonstrate how in silico methods may drive systems biology studies for natural products.