PathGennie:
The Ministry of Science and Technology has developed new open-source software called 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.
- 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.
