Published: 11 December 2025DD NewsScience & Technology
S.N. Bose Centre Researchers Develop PathGennie Software for Drug Discovery
The Ministry of Science and Technology announced the development of PathGennie, a new open-source computational software that significantly accelerates drug discovery by simulating drug-protein unbinding without introducing artificial distortions. Researchers at S.N. Bose National Centre for Basic Sciences, Kolkata, created the algorithm.
PathGennie mimics natural selection on a microscopic scale: it launches swarms of ultrashort, unbiased molecular dynamics trajectories (each only a few femtoseconds long) and intelligently extends only those making progress. It predicts drug residence time, a key factor in drug efficacy. Released as open-source, it enables global researchers and pharmaceutical companies to accelerate early-stage drug discovery and develop affordable medicines.
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Q: Explain how the PathGennie computational software developed by S.N. Bose National Centre advances drug discovery through its molecular dynamics approach.
Answer (50 words):
The Ministry of Science and Technology announced PathGennie, open-source drug-discovery software from S.N. Bose National Centre for Basic Sciences, Kolkata. It launches swarms of ultrashort unbiased molecular-dynamics trajectories, extending only progressing ones to simulate drug-protein unbinding without distortions, and predicts drug residence time — a key efficacy parameter for affordable medicines.
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Frequently asked questions
What is PathGennie and how does it accelerate drug discovery?
PathGennie is a new open-source computational software announced by the Ministry of Science and Technology. It accelerates drug discovery by simulating drug-protein unbinding without introducing artificial distortions.
Who created the PathGennie algorithm?
Researchers at S.N. Bose National Centre for Basic Sciences, Kolkata, created the algorithm.
How does PathGennie mimic natural selection on a microscopic scale?
PathGennie launches swarms of ultrashort, unbiased molecular dynamics trajectories, each only a few femtoseconds long. It then intelligently extends only those making progress.
What does PathGennie predict and who can benefit from its open-source release?
PathGennie predicts drug residence time, a key factor in drug efficacy. As open-source software, it enables global researchers and pharmaceutical companies to accelerate early-stage drug discovery and develop affordable medicines.
