Stefano Forli, PhD
Professor
Department of Integrative Structural and Computational Biology
Director, National Resource for Structure-based Computational Drug Discovery and Design (RSD3)
Research Focus
We develop computational methods and apply them to therapeutically relevant targets, combining tool building with active drug discovery to unravel new biology and accelerate the path to new medicines.
Computational methods for drug discovery. Our research group is focused on the design and application of computational methods to structural biology and drug design, performing rational design of molecules capable of modulating biological processes. We combine different techniques, like molecular dynamics, homology modeling and docking to analyze macromolecule structures to identify druggable sites. We then screen large libraries of compounds performing high throughput virtual screening (HTVS) or designing focused virtual libraries based on specific synthetic pathways in order to identify small organic molecules that can act as biological probes and novel therapeutic agents.
AutoDock Suite. We develop and distribute the AutoDock suite, a series of programs for performing dockings of small organic molecules and peptides against biologically relevant molecules, such as proteins and nucleic acids.
Select Publications
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Tillack, Andreas F.; Santos-martins, Diogo; Forli, Stefano; Eberhardt, Jerome AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings.. Journal of chemical information and modeling 2021, 3891-3898.
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Santos-Martins, D.; Forli, Stefano Charting Hydrogen Bond Anisotropy. Journal of Chemical Theory and Computation 2020, 16, 2846-2856.
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Backus, Keriann M.; Correia, Bruno E.; Lum, Kenneth M.; Forli, Stefano; Horning, Benjamin D.; Gonzalez-paez, Gonzalo E.; Chatterjee, Sandip; Lanning, Bryan R.; Teijaro, John R.; Olson, Arthur J.; Wolan, Dennis W.; Cravatt, Benjamin F. Proteome-wide covalent ligand discovery in native biological systems.. Nature 2016, 570-574.
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Forli, Stefano Orphan receptor GPR158 serves as a metabotropic glycine receptor: mGlyR. Science 2023.
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Li, Weichao; Wei, Qijia; Llanos, Manuel; Gathmann, Clara; Governa, Paolo; Chiu, Tzu-Yuan; Wozniak, Jacob M.; Jadhav, Appaso M.; Holcomb, Matthew; Cravatt, Jacob; Dongre, Ashok; Huang, Mia L.; Forli, Stefano; Parker, Christopher G. Posttranslational modifications remodel proteome-wide ligandability. Nature Chemical Biology 2026, 1--13.
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Zheng, Qinheng; Woehl, Jordan L.; Kitamura, Seiya; Santos-martins, Diogo; Smedley, Christopher J.; Li, Gencheng; Forli, Stefano; Moses, John E.; Wolan, Dennis W.; Sharpless, K B. SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.. Proceedings of the National Academy of Sciences of the United States of America 2019, 18808-18814.
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