


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 ligand
similarity in
Seconds
3D ligand
similarity in
Minutes
3D ligand-protein
docking 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
RESOURCES
Glimpse the Future through News, Events, Webinars and more
News
Applications for the Penny J. Gilmer travel grant for CUP XXII are now open
Applications for the Penny J. Gilmer travel grant …
On-Demand Webinar
Webinar: What’s New in 2022.2 Applications/Toolkits Release
Join us for the miniWebinar "What’s New in 2022.2 …
Event
CUP XXII - Santa Fe | March 14-16, 2023
CUP XXII was held March 14-16, 2023 at La Fonda …

