This webinar was presented by Kalistyn Burley, PhD Application Scientist OpenEye, Cadence Molecular Sciences.
Kalistyn has a background in pharmaceutical drug design, molecular dynamics method development, and structural biology. She studied Engineering Sciences at Dartmouth College, was a wet-lab biologist, then pursued a PhD in Pharmaceutical Sciences from the University of California, Irvine. At UC Irvine, she was jointly advised by Dr. David Mobley and Dr. Celia Goulding. Her research focused on molecular dynamics method development and structural characterization of potential drug targets from Mycobacterium tuberculosis. Before joining OpenEye she was a computational chemist at Vertex Pharmaceuticals and Neomorph, where she gained hands-on experience applying OpenEye’s software suite to accelerate drug discovery projects.
About this session
Using shape and electrostatics to characterize and compare molecules is the bedrock of many molecular modeling applications at OpenEye Cadence Molecular Sciences, including our shape-based alignment and virtual screening tool, ROCS. The efficiency and success of these methods have made our software an integral tool for accelerating drug design. Our SiteHopper tool rapidly compares protein binding sites by relying on the same fundamental molecular properties that are employed by ROCS for 3D molecular similarity. Comparison of binding sites across and within protein families can reveal opportunities for drug repurposing, identify potential off-target liabilities, and inform druggability assessments of prospective binding pockets. This webinar briefly introduces the science of binding site comparison, reviews the underlying algorithm for SiteHopper, and highlights its performance, particularly for proteins where sequence similarity is low.
