#9: GNINA: Deep Learning for Molecular Docking and Virtual Screening
Date and Time
● Date: Thursday, November 5, 2026
● Time: 9:00 – 10:00 AM (EST) / 22:00 – 23:00 (GMT+8)
● Location: Online @ Zoom Webinar
Event Details
Join AI4Life for a technical webinar exploring GNINA, an open-source tool for molecular docking with deep learning. The session will cover how GNINA integrates deep learning into molecular docking, how to evaluate docking and virtual screening performance including practical limitations, and how to use GNINA effectively in structure-based drug discovery.
This webinar will be hosted by Quynh Nguyen from AI4Life Team. The session format includes topic framing, a technical presentation by David Koes, a live Vecura demonstration of docking and virtual screening workflows, followed by an interactive live Q&A session.
Speaker Information
Featured speaker: David Koes, Associate Professor, Department of Computational & Systems Biology, University of Pittsburgh.
David Koes is an Associate Professor in the Department of Computational & Systems Biology at the University of Pittsburgh, where he also serves as Vice Chair for Education and Co-Director of the joint Carnegie Mellon–University of Pittsburgh PhD Program in Computational Biology. His research develops computational methods for structure-based drug discovery, combining machine learning, molecular modeling, and efficient algorithms. His group develops widely used open-source tools, including GNINA for molecular docking, Pharmit for interactive virtual screening, and 3Dmol.js for molecular visualization. He is committed to open science and building accessible software that enables researchers to apply computational approaches to biological and therapeutic problems.
What you will learn
● How GNINA integrates deep learning into molecular docking
● How to evaluate docking and virtual screening performance, including practical limitations
● How to use GNINA effectively in structure-based drug discovery
● A live demonstration of running docking and virtual screening workflows in no-code on Vecura
Register now to join the live session and bring your questions for the discussion!
