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Updated: Aug 20, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Generation of predictive pharmacophore model for SARS-coronavirus main proteinase
Xue Wu Zhang1, Yee Leng Yap, Ralf M Altmeyer
1Department of Bioinformatics, HKU-Pasteur Research Center, 8 Sassoon Road, Pokfulam, Hong Kong. xwzhang@hkucc.hku.hk
Abstract:
Pharmacophore-based virtual screening is an effective, inexpensive and fast approach to discovering useful starting points for drug discovery. In this study, we developed a pharmacophore model for the main proteinase of severe acute respiratory syndrome coronavirus (SARS-CoV). Then we used this pharmacophore model to search NCI 3D database including 250, 251 compounds and identified 30 existing drugs containing the pharmacophore query. Among them are six compounds that already exhibited anti-SARS-CoV activity experimentally. This means that our pharmacophore model can lead to the discovery of potent anti-SARS-CoV inhibitors or promising lead compounds for further SARS-CoV main proteinase inhibitor development.
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