Webinar: Improving the Core: Not Resting on Our Laurels

About this session

Accurate small molecule conformations drive much of modern drug design: 3D ligand-based search, docking, 3D-QSAR, and conformational free energy. For over 15 years, OMEGA has set the standard for small molecule conformation sampling.

In this webinar, Greg Bakken introduces the next step in OMEGA's evolution: an optimized Thompson Sampling (TS) approach to torsion driving that delivers equivalent conformational ensembles at a fraction of the time and cost.

TS delivers acceleration up to 3x, with the largest gains on highly flexible molecules. Downstream posing and virtual screening tools show the same high performance with TS generated conformations.

What you'll learn:

• A concise refresher on how OMEGA generates conformational ensembles
• How Thompson Sampling is applied to torsion driving to balance exploration and exploitation
• Validation of accuracy against PDB co-crystal conformations and structure-based virtual screening

What's next: TS as the default in the OMEGA 2026 Summer release. Learn about future directions for cyclic peptides and other macrocycles, as well as on-the-fly conformation generation in AI-enabled docking.