In this webinar Dr Ajay Jain discussed 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.