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Dissecting celastrol with machine learning to unveil dark pharmacology
Tiago Rodrigues1, Bernardo P de Almeida, Nuno L Barbosa-Morais
1Instituto de Medicina Molecular João Lobo Antunes, Faculdade de Medicina, Universidade de Lisboa, Av. Prof. Egas Moniz, 1649-028, Lisboa, Portugal. gbernardes@medicina.ulisboa.pt.
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.
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