Events
Designs beyond similarity: Using the active site to generate new designs for your project
Date and duration
Date: May 5th 2022
Time: 9am PDT / 12pm EDT / 5pm BST
Duration: 45 minutes
Format: Webinar
Abstract
We will demonstrate how the docking method in Spark™ can be used to find fragments which target interactions in the active site.
You will learn how Spark is used to add R-groups to an existing ligand in a structure-based design workflow. This enables you to explore the SAR beyond ligand similarity to generate new designs for your project.
About the presenter
Nathan Kidley, Senior Application Scientist
Nathan completed his PhD in Computational Chemistry at the University of Exeter, UK. He then joined Syngenta at Jealott’s Hill where, for 14 years, his work primarily focused on lead finding optimization projects for small molecule active ingredient research. Nathan’s experience spans writing chemical standardization rules to using molecular dynamics to drive conformational changes. As a Senior Application Scientist at Cresset Nathan’s responsibilities include training and supporting customers, enabling them to achieve their scientific goals through the use of Cresset’s ligand-based and structure-based software solutions.