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


  • 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

  • Yue Liu Associate Director, Generate Biomedicines, Inc


  • 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

  • Peter McNamara Chief Scientific Officer, Tectonic Therapeutic
  • Adnan Sljoka Principal Investigator - Research Scientist, RIKEN Center for Advanced Intelligence Project
  • Irina Tikhonova Reader in Molecular Modelling, Queen’s University Belfast
  • Chris de Graaf Senior Director, Head of Computational Chemistry, Sosei Heptares


  • 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 SBDD Across the GPCR ChemoGenome – From Free Energy Simulation Guided Ligand Design to AI Augmented Virtual Ligand Screening

  • Chris de Graaf Senior Director, Head of Computational Chemistry, Sosei Heptares


  • Critical factors for successful FEP applications to GPCR SBDD
  • How to customize FEP workflows for different orthosteric and allosteric GPCR binding sites
  • Computational and experimental approaches to map the allosteric GPCRome for SBDD
  • Expanding the scope of GPCR SBDD using generative AI and Virtual Ultra-Large Library Screening approaches

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


  • 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

  • Ajay Yekkirala Co-Founder & Senior Vice President & Head of Discovery, Superluminal Medicines Inc


  • 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

  • Irina Tikhonova Reader in Molecular Modelling, Queen’s University Belfast


  • 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


  • 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?

4:00 pm Chair’s Closing Remarks & End of Pre-Conference Focus Day