Science
Use physics-based design to advance
- Biomolecular target exploration
- Hit identification, hit-to-lead, and lead optimization
- Free energy predictions
- Pharmaceutical formulations
Speed
Break the speed barrier searching billions of available molecules
- Ligand- and structure-based virtual screening
- Molecular dynamics (MD) simulations
- Affinity predictions
- Quantum chemistry calculations
2D similarity search on billions of ligands in
Seconds
3D similarity search on billions of ligands in
Minutes
Dock billions of ligands in
Hours
Scale
Accelerate science to the speed of now
- Screen ultra-large scale compound databases
- Perform long timescale MD simulations on large systems
- Improve impact using rigorous theory & efficient algorithms
- Design & screen antibody libraries using NGS
Essentials of Computational Drug Discovery - Complimentary Access
miniWEBINAR: Comparing binding sites with SiteHopper
miniWebinar: Opening up the druggable universe one cryptic pocket at a time
CUP XXIV - Santa Fe March 4-6, 2025
miniWEBINAR: Induced-Fit Posing in Orion®
miniWEBINAR: Comparing binding sites with SiteHopper
miniWebinar: Opening up the druggable universe one cryptic pocket at a time
CUP XXIV - Santa Fe March 4-6, 2025
miniWEBINAR: Induced-Fit Posing in Orion®
Resources
Glimpse the Future through News, Events, Webinars and more
Webinar
Essentials of Computational Drug Discovery - Complimentary Access
Get in SHAPE and ELECTROSTATICS with OpenEye! Elevate your career in 2025. This January only, gain free access to recordings of our highly acclaimed Essentials of Computational Drug Discovery courses. Don’t miss this limited-time opportunity to kickstart your year. Scroll down and watch now!
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Webinar
miniWEBINAR: Comparing binding sites with SiteHopper
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.
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