Student Hosted Colloquia: Professor Stefano Forli, Scripps Research
"The perils of computational drug discovery in proteome-wide high throughput virtual screenings"
Host: Franco Faucher
About the Seminar:
Molecular modeling and docking have become nearly ubiquitous in early drug discovery endeavors, with many successful applications. Commercially available collections of chemicals ready to order or make-on-demand now contain billions of small molecules that can be used to search for hit compounds. At the same time, the technical advances of cryoEM and the advent of AlphaFold are unraveling molecular structures for nearly every protein, expanding the pool of drug design targets by orders of magnitude. However, these opportunities come with many challenges, some old, some new, that hamper the success of computational virtual screening campaigns. Our lab is attempting to address some of these challenges by designing new tools to overcome the technical limitations, while developing new methods and protocols to exploit the large datasets generated from proteomics covalent ligand screenings. We will present some of these new tools and the successful stories of the application of our cutting-edge docking methods.
About the Speaker:
Stefano Forli got his Master Degree in Medicinal Chemistry and Pharmaceutical Technology (Chimica e Tecnologia Farmaceutiche), his Ph.D. Pharmaceutical Sciences at Università degli Studi di Siena. In his research, he routinely applies multiple techniques, like molecular dynamics, homology modeling and docking to analyze macromolecule structures to identify druggable sites. The Forli lab develops and distributes 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. His lab has successfully designed and applied docking protocols to drug design for the identification of inhibitors of pathogens such as HIV, HCV, SARS-CoV2, and therapeutically relevant targets like tubulin, cSrc/Abl kinase, COX-1/2, amyloid proteins. The Forli Lab collaborates with research institutions and centers in US and Europe, as well as with industry partners such as IBM, NVIDIA and Intel.