PathGennie

About PathGennie:

• It is a novel computational framework developed by scientists can significantly accelerate the simulation of rare molecular events.
• It is open source software developed for fast tracking of drug discovery by accurately tracking molecular unbinding pathways.
• It addresses a long-standing challenge in molecular simulations — accurately modelling how drug molecules detach from their target proteins.
  • This process, known as ligand unbinding, plays a key role in determining a drug’s “residence time”, which is often more relevant to therapeutic effectiveness than binding strength alone.
• It predicts the potential drugs unbind from their protein targets without the artificial distortions commonly used in standard methods.
• It mimics natural selection on a microscopic scale instead of forcing the molecule to move.
• Features of PathGennie:
  • It captures rare molecular events without artificial acceleration.
  • It generates multiple competitive unbinding pathways.
  • It estimates residence time of drug molecules.
  • It eliminates bias introduced by external force-based simulations.
• Potential Applications:
  • It addresses problems such as chemical reactions, catalytic processes, phase transitions or self-assembly phenomena.
  • It is also compatible with modern machine-learning techniques which ensures integrated into diverse simulation pipelines.