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Updated: Jun 25, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Discovery of novel Myc-Max heterodimer disruptors with a three-dimensional pharmacophore model
Gabriela Mustata1, Ariele Viacava Follis, Dalia I Hammoudeh
1Department of Computational Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA. gmustata@pitt.edu
Abstract:
A three-dimensional pharmacophore model was generated utilizing a set of known inhibitors of c-Myc-Max heterodimer formation. The model successfully identified a set of structurally diverse compounds with potential inhibitory activity against c-Myc. Nine compounds were tested in vitro, and four displayed affinities in the micromolar range and growth inhibitory activity against c-Myc-overexpressing cells. These studies demonstrate the applicability of pharmacophore modeling to the identification of novel and potentially more puissant inhibitors of the c-Myc oncoprotein.
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