eSim3D: Electrostatic-Field and Surface-Shape Similarity for Ligand-Based Drug Design

May 11, 2021

This webinar was presented by Ajay N. Jain and Matt Segall.

In this webinar, we present eSim3D, a novel ligand-based drug design approach based on electrostatic-field and surface-shape similarity coupled with unique conformational search capabilities, offering unprecedented accuracy and performance.

The eSim method combines electrostatic-field and molecular surface-shape comparisons with directional hydrogen-bonding preferences, taking advantage of the ForceGen conformational search algorithm. This approach results in higher accuracy than approaches reliant on heuristic molecular feature types to represent molecular electrostatics or atom-centric techniques to model molecular shape. Dr. Jain presents case studies and extensive comparative validation on applications to virtual screening, pose prediction, and multiple ligand alignment.

For more information, visit the Surflex eSim3D module website.

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