eSim3D: electrostatic-field and surface-shape similarity for ligand-based drug design

Speakers

  • Matt Segall
  • Ajay Jain

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.

Meet the speakers

Image shows Matt Segall and Ajay Jain
Images shows Matt Segall (left) and Ajay Jain (right)
Matthew Segall PhD
CEO, Optibrium

Matt has a Master of Science in computation from the University of Oxford and a PhD in theoretical physics from the University of Cambridge. As Associate Director at Camitro (UK), ArQule Inc. and then Inpharmatica, he led a team developing predictive ADME models and state-of-the-art intuitive decision-support and visualization tools for drug discovery. In January 2006, he became responsible for management of Inpharmatica’s ADME business, including experimental ADME services and the StarDrop software platform. Following acquisition of Inpharmatica, Matt became Senior Director responsible for BioFocus DPI’s ADMET division and in 2009 led a management buyout of the StarDrop business to found Optibrium.

Ajay Jain
VP of Research, BioPharmics division

Ajay has a PhD in Computer Science from Carnegie Mellon University following dual BS degrees in Biochemistry and in Computer Science from the University of Minnesota. Ajay has over 30 years of experience working in the field of computer-aided drug design. He held a series of senior scientific roles in multiple small biopharma companies, beginning with Arris Pharmaceutical in 1992 where he and his group pioneered new approaches to ligand- and structure-based drug design. He was also faculty at the University of California, San Francisco (UCSF) for over two decades, with a broad research program including both CADD and bioinformatics. Ajay founded BioPharmics LLC in 1998, which became the BioPharmics Division of Optibrium in August 2023.

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