PathGennie Latest News
Recently, the Ministry of Science and Technology has developed new open-source software called PathGennie.
About PathGennie
- It is a novel computational framework developed by scientists that can significantly accelerate the simulation of rare molecular events.
- It is open source software developed for fast tracking of drug discovery.
- It is aimed at fast-tracking the drug discovery process 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 of PathGennie
- 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 integration into diverse simulation pipelines.
Source: News On Air
PathGennie FAQs
Q1: Which institute developed PathGennie?
Ans: S. N. Bose National Centre for Basic Sciences
Q2: What is the primary application of PathGennie?
Ans: Simulating drug-protein interactions.
