Title: Going Large Scale in 3D Ligand-and Structure-Based Screening
Abstract: With OpenEye’s Orion® Molecular Design platform a cloud-native computational chemistry platform is available that lets everybody fully leverage their computational tools by harnessing the power of Amazon cloud computing. Examples of this enormous power can be seen in fully 3D (shape) searching the Enamine REAL® database in approximately 30 minutes or docking every compound in that database in about a day running Gigadock™.
Gigadock is a robust and widely used method to dock billions of molecules on Orion. While extremely fast and efficient, Gigadock's approach of fully docking every molecule can be expensive to run. Screening Gigadock against several billion molecules, such as the Enamine REAL database, can cost tens of thousands of dollars. Gigadock Warp is a new method of docking billions of molecule in Orion that leverages OpenEye's FastROCS™ (shape) technology with docking to approximate a full Gigadock run. Gigadock Warp runs cost ~1/8th of a normal Gigadock run, and produce nearly identical output hit lists.
We will present details on the underlying technique and compare results.