Pre-Conference Focus Day - March 5, 2024
8:00 am Registration & Morning Coffee
8:50 am Chair’s Opening Remarks
Progressing Screening Technologies with Advanced Computing to Accelerate Hit-to-Lead Generation & Pipeline Progression
9:00 am Pioneering Mathematical Modelling of Signaling Pathways to Optimize Hitto-Lead Generation
Synopsis
- How to incorporate mathematically modelling of signaling pathways to deconvolute signaling bias?
- How to leverage data sets to train ML models?
- How to process this data to understand binding and signaling?
9:30 am AI/ML Guided Design & Optimization of Therapeutic Proteins Against GPCR Targets
Synopsis
- How to integrate biology, protein engineering and ML technology to expediate biologics discovery?
- How to leverage the combination of wet lab and dry lab capability to optimize therapeutic candidate profiles using ML guided optimization?
- How to develop generalizable approaches for multiple modalities
10:00 am Morning Networking Break
Overcoming Challenges in the Deployment of Computing Platforms to Steamline Early Drug Discovery & Promptly Inform the Development of High Efficacy Candidates
11:00 am Addressing Current Challenges in Virtual Screening to Enhance its Accessibility & Utility in GPCR Pipelines
Synopsis
- How to begin integrating advanced computing into your screening workflow?
- What are the propriety data packages and software for leading computer-driven discovery?
- Is there utility in the ultra-large scale screening of drug-like compounds or should we be more selective?
11:30 am Efficiently & Rapidly Exploring the Most Relevant Chemical Space to Fast-Track GPCRs Pipelines
Synopsis
- How to leverage AI to generate new hit molecules against a difficult GPCR target?
- How to access novel, synthetically accessible molecules that are not commercially available or similar to known bioactive molecules using cutting-edge AI/computational methods?
12:00 pm Networking Lunch Break
Employing Advanced Technology to Broaden the Target Space & Finally Unlock Previously Undrugged Receptors
1:00 pm Advancing GPCR Drug Discovery to Address Unmet Medical Needs by Mapping Novel Targets to Mechanism-based Patient Subgroups in Complex Chronic Diseases
Synopsis
- How to find new targets for successful therapeutic intervention by identifying patient subgroups with distinct disease etiologies
- Improve target selection and optimize downstream clinical trials with a deep genetic understanding of causality and prevalence
- Identify opportunities to expand GPCR-targets into secondary indications across therapeutic areas, including CNS, autoimmune, cardiovascular, respiratory, and metabolic diseases
1:30 pm Advancing Generative Techniques to Acquire Previously Undrugged Targets & Address Currently Unmet Patient Needs
Synopsis
- How to unlock previously undrugged GPCRs using molecular dynamics and generative chemistry?
- How to leverage virtual screening to find cooperative ligands among ultra-large scale libraries?
- Using generative models to prioritize druggable proteins using ADME and toxicology filters
2:00 pm Afternoon Networking Break
Streamlining Lead Generation by Adopting Advanced Computing to Predict GPCR Structures, Confirmation Dynamics & Ligand Binding Sites
3:00 pm Leveraging Molecular Dynamics, Fragment-based Drug Discovery & Docking Simulations to Study Allosteric Ligand Binding
Synopsis
- How to leverage in silico models to predict and model ligand-receptor interactions?
- What is the workflow for preforming fragment-based drug discovery when mapping allosteric sites?
- What insight can we learn from MD simulations on cryoEM structures?
3:30 pm Converging Structural Predictions with Molecular Dynamics to Streamline Hit-to-Lead Generation
Synopsis
- What is the workflow for studying the dynamic behaviour of GPCRs and their ligands?
- How to navigate the data packages associated with dynamic simulations?
- How to combine structural predictions with molecular dynamics to better confer the cooperativity of receptors and candidates?