Drug Discovery at Novartis Institutesfor BioMedical Research (NIBR) - Yousef's Notes
Drug Discovery at Novartis Institutesfor BioMedical Research (NIBR)

Drug Discovery at Novartis Institutesfor BioMedical Research (NIBR)

  • Traditional drug discovery is time-consuming & costly. HPC offers rapid, accurate in-silico simulations.
  • Parallelism: Enables concurrent simulations of multiple compounds, speeding up potential drug candidate assessment.
  • Hardware & Scaling: Fusion of traditional supercomputers & GPU nodes to supercharge molecular simulations.
  • Key Tools:
    • GROMACS: Optimized for granular molecular dynamics.
    • Amber: Used for diverse biomolecular interactions.
  • Optimization:
    • Performance monitoring ensures effective resource use.
    • Task granularity control tailors tasks to computational nodes.
  • Impact & Benefits: Reduced time-to-discovery. Opportunity to revisit previously challenging compounds.
  • Integrating AI in HPC: As AI’s predictive modeling grows, how can it merge with HPC for a more holistic drug discovery approach? Consider challenges and opportunities.