Chris de Graaf

Company: Structure Therapeutics

Job title: Head of CADD & Data Science

Seminars:

Customising CADD for SBDD Targeting the Elusive Ligand & Water Induced GPCR Pocketome 5:00 pm

Successful application of CADD to GPCR SBDD requires consideration of ligand-induced fit and water networks for PCR-ligand structure and potency/affinity prediction Meaningful use of AI/ML/ cheminformatics approaches for virtual ligand screening and design approaches requires combination with best practice and state of the art computational chemistry/CADD methods and protocols customised to the GPCR pocket and…Read more

day: Conference Day One

From Serendipity to Structured-Based & Rational Allosteric Modulation in GPCR Drug Discovery to Achieve Optimised Leads with higher Specificity 9:00 am

Identifying small molecule ligands to modulate the allosteric receptor most responsive to their GPCRs natural ligand is a key area of research in GPCR drug discovery as it could offer improved specificity with reduced side effects. However, the discovery of allosteric sites and modulators has been largely serendipitous. Therefore, identifying and designing rational allosteric modulators…Read more

day: Pre-Conference Workshop Day