This session's speaker was Mark McGann, Senior Principal Scientific Developer at Open Eye, Cadence Molecular Sciences. Mark holds a bachelor's degree and a Ph.D. in chemical engineering, proceeding to focus on developing virtual screening tools. He laid the foundations of the FRED and HYBRID docking programs from 1998 to 2000 while working on his post-doc under Frank Brown at Johnson&Johnson. Mark joined OpenEye in 2000 and continued to develop those tools. Since then he has worn many hats at OpenEye and currently develops and maintains Orion’s suite of ultra-large virtual screening floes.
About this session
This session was focused on FastROCS, GigaDock, and AI-optimized GigaDock Warp floes for screening billions of molecules among 250+ floes available in Orion®. With the available ready-to-search commercial compound library collections in Orion®, one can easily search and analyze more than 12 billion stereo-enumerated commercially available compounds.
- FastROCS™: 3D shape similarity search at the speed of 2D similarity search
- Gigadock™: Fast, robust, and comprehensive docking solution - when you need the most rigorous results
- Gigadock™ Warp: A smart combination of docking (FRED and HYBRID), shape similarity (FastROCS™), and machine learning models
