MolSoft Events: Workshops, Webinars and Meetings

Drug Discovery Webinar

CombiRIDGE: Neural Network–Powered GPU Docking for Ultra-Large Library Virtual Screening

Cost Free
Date Tuesday 9th September 2025
Register here.

Description
In this webinar, you will learn how CombiRIDGE, MolSoft’s new GPU-accelerated docking and screening technology, enables efficient exploration of ultra-large combinatorial libraries. We will cover the full workflow:

• How to dock and screen anchor fragments in the binding site to preserve key interactions.
• How GINGER, a generative neural network, rapidly builds 3D conformers and grows R-groups directly in the pocket.
• How RIDGE, the GPU docking engine, refines poses at high speed and scale.
• How the RTCNN graph neural network scoring function distinguishes native-like binding modes and ranks hits.

You will see how these components work together to screen billions of compounds on a single GPU and identify promising chemical series. Real-world examples, including reconstruction of challenging inhibitors, will demonstrate the accuracy, scalability, and practical applications of CombiRIDGE.

By the end of the session, you will understand how to:

• Apply CombiRIDGE to fragment anchoring and combinatorial library growth.
• Run large-scale virtual screens with GPU acceleration.
• Use neural network-based scoring to prioritize high-quality hits.

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