ICB&DD Symposium Best Poster Award: Carlos Ventura

Congratulations to Carlos Ventura, a member of the Bahar Lab, for recieving the Best Poster Award at the 20th Annual ICB&DD Symposium held on October 1st, 2026, at the Charles B. Wang Center, Stony Brook University!

His work, "DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics," modernizes a computational tool that uses simulations with drug-like probe molecules to find where drugs could bind on proteins, including membrane proteins.

Title: DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics

Abstract: "DruGUI is a computational method, introduced in 2012, to assess the druggability of protein targets. Proteins of interest are solvated, ionized, and have probe molecules, small drug-like fragments, placed around the environment to explore binding sites through small molecular dynamic (MD) simulations. After 40 ns, the simulation trajectories are analyzed to identify druggable sites, probe binding sites. The results from DruGUI are inputs for Pharmmaker, a program to create pharmacophore models for virtual screens.

            Previously, DruGUI was a standalone module and tool for VMD, had a limited library of probe molecules, unapplicable to membrane proteins, and using outdated force field parameters and simulation packages. Additionally, DruGUI was separate from the ProDy application programming interface (API), not allowing it to take advantage of the large collections of modules in ProDy. DruGUI update to DruGUI 2.0, is a major update that fixes the previous limitations of DruGUI. Over a 100+ diverse probes have been added through analysis of the DrugBank database, fully integrated into ProDy, implementation of new CHARMM forcefield  and parameters, integration to the simulation package NAMD3, and a new python GUI and non-GUI workflow.