DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics (opens in new tab)

AbstractSummaryWe introduce DruGUI 2.0, a drug discovery tool for assessing the druggability of proteins, integrated into the ProDy application programming interface (API). DruGUI 2.0 is developed to facilitate the search for druggable sites while allowing for proteins’ conformational flexibility. Simulations in explicit solvent, with an option to include membrane, are carried out in the presence of probe molecules selected from an expanded library of small molecules containing drug-like frag...