3D ligand-based drug design: webinar

Speakers

  • Peter Hunt
  • Matt Segall
  • Ajay Jain

In this webinar, Matt Segall, Peter Hunt and Ajay Jain we demonstrate intuitive workflows for 3D ligand-based drug design, allowing you to:

  • Enable 3D design, even with little or no target structure information
  • Find novel active compounds with 3D virtual screening against known actives
  • Understand 3D SAR with industry-leading pose prediction
  • Generate binding mode hypotheses by alignment of multiple known actives
  • Complement structure-based design approaches with a ligand-centred perspective

The workflows are demonstrated in StarDrop™, using the newly released Surflex eSim3D™ module. Developed in collaboration with BioPharmics LLC, the module uses industry-leading 3D ligand-based design methods through a highly user-friendly interface, offering best-in-class performance, accuracy and reliability.

Meet the speakers

Image shows webinar speakers Matt Segall, Peter Hunt and Ajay Jain
Images shows Matt Segall (left), Peter Hunt (middle) and Ajay Jain (right)
Matthew Segall
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.

Peter Hunt
Director Computational Chemistry Optibrium

Peter has a degree and PhD in synthetic organic chemistry from Imperial College London prior to completing a PostDoc at the 3D Centre in Australia. In 1994 Peter joined Merck Sharp & Dohme to work in the CADD team supporting projects in neuroscience helping to find one of the most potent gamma secretase inhibitors at the time. Peter has also worked at global pharmaceutical company Novartis, leading the CADD supporting the respiratory and GI disease team. Peter joined Optibrium in 2014 as Director of Computational Chemistry to run QSAR, & Metabolism research.

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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