Customising CADD for SBDD Targeting the Elusive Ligand & Water Induced GPCR Pocketome
Time: 5:00 pm
day: Conference Day One
Details:
- 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 ligand chemistry of interest
- The applicability domain of CADD/cheminformatics/AI methods for GPCR SBDD depends on the integration with expanding GPCR Structural Biology, Biophysics/Biochemical/Pharmacological screening data and technologies
