OpenEye Scientific is now part of Cadence

Caffeine & Molecules

Caffeine & Molecules

Join our Caffeine & Molecules 2024 event series kickoff on Tuesday, March 12 at the Cambridge Innovation Center!

This event will feature a short presentation on Ultra Large Scale Virtual Screening and AI followed by an opportunity to network while enjoying the complimentary espresso bar and a light breakfast from Tatte Bakery & Cafe.

Our speaker at the event will be Mark McGann, Senior Principal Scientific Developer at OpenEye, Cadence Molecular Sciences. Mark holds a Bachelors and a PhD in chemical engineering. He laid the foundations of the FRED and HYBRID docking programs from 1998 to 2000 while a post-doc under Frank Brown at Johnson & Johnson. In 2000 he joined OpenEye where has worn many hats.

Presentation Abstract
The compute capacity of the cloud has enabled a wide range of tasks in molecular modeling at vast scales. OpenEye's cloud-native modeling platform, Orion, provides a set of approaches to the virtual screening of molecule libraries at the 10s of billions scale. This talk details three of these approaches: 1) FastROCS, ultra-fast 3D ligand similarity, 2) Gigadock, high-speed docking, 3) Gigadock Warp, an AI optimized version of Gigadock.

A photo ID will be required to enter the building.