Physics-based virtual screening has substantially enhanced the drug discovery process by enabling precise predictions of ligand-receptor interactions, thereby reducing the computational cost and time associated with identifying high-affinity drug candidates. As a result, it has become a routine and indispensable tool in the drug designer’s toolbox, offering a reliable method for optimizing lead compounds and accelerating the development of new therapeutics.

In this webinar, we showcase how Cresset’s advanced virtual screening technologies were harnessed to identify inhibitors on an emerging antibacterial therapeutic target. The LasR transcriptional activator is part of the Quorum Sensing (QS) system. Inhibiting QS stunts bacterial proliferation and nullifies bacterial communication; thus, the aim of this work was to identify novel inhibitors as antibiotics to help combat antibiotic resistance for treatments of bacterial infections.

The virtual screening workflow deployed in this work leverages Flare™ to screen and rank compounds from open-source databases using 3D field-based virtual screening, docking, Electrostatic Complementarity™ and clustering in a holistic data driven approach to identify interesting leads.