A common and significant goal in the design and optimisation of drugs is the reliable prediction of structure-activity relationships. Whether you prefer to design ligands in 2D or 3D, it is extremely useful to be able to predict how your ligand modifications are likely to impact protein-ligand complex structures, and molecular modeling and docking tools are ideal for helping to provide these useful predictions.

In this webinar, we discuss molecular modeling tools geared towards medicinal chemists and demonstrate docking and enumeration of lead compounds in a drug discovery case study.

In addition, you’ll be introduced to Schrödinger’s enterprise informatics platform, LiveDesign, which enables teams to rapidly advance drug discovery projects by collaborating, designing, experimenting, analysing, tracking and reporting. Our speaker, Abigail Emtage, also demonstrates how new compounds can be intelligently designed using a tool that enables chemists to layer relevant information and identify novel grow space to quickly recognise where ligand modifications are most desirable.

Join us for free to learn:

  • Ways to streamline your workflows using integrated software solutions for docking, ligand design, and optimisation
  • How to intelligently design new ligands and optimise leads using protein binding pocket information and reaction-based enumeration pathways
  • How you can accelerate your research and development with Schrödinger’s online course

Dr Abigail Emtage, Sr. Scientist and Education Specialist at Schrödinger

Speaker: Abigail Emtage, senior scientist and education specialist at Schrödinger

Abigail Emtage is a registered pharmacist, having completed a Masters in pharmacy, followed by a Ph.D. in computational and medicinal chemistry, at the University of Nottingham, UK. Emtage’s research during and since her Ph.D. has predominantly focused on G Protein-Coupled Receptor modeling, docking, and molecular dynamics simulation in order to better understand structure-activity relationships.

As part of the Schrödinger education team, Emtage works to convey key computational chemistry concepts by providing training for customers, colleagues, and via science outreach projects.

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Schrödinger’s industry-leading computational platform to accelerate drug discovery and materials design is deployed by leading biopharmaceutical and industrial companies, academic institutions and government laboratories worldwide. Schrödinger is also applying its computational platform to a diverse and extensive pipeline of drug discovery programs in collaboration with pharmaceutical companies and has co-founded leading biotech companies. In addition, Schrödinger is using its platform to advance a pipeline of internal, wholly-owned drug discovery programs.

Schrödinger is a leading provider of advanced physics-based simulations and enterprise software solutions.View full profile

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