eSim-3D: 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 eSim-3D, 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.

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