Secondment at Johnson & Johnson - a blog post by ESR11 Hryhory Sinenka

Having just 2 weeks left of my 3-month secondment at Johnson & Johnson, done within the ALLODD Marie-Curie Network, it’s important to reflect on it and express my gratitude to everyone involved.

My main focus at Johnson & Johnson was combining active‑learning AI with binding free‑energy calculations. Instead of running expensive simulations on every compound, one can let the AI choose the ~10% of molecules, run rigorous GPU-based free‑energy calculations on those, and use ML to fill in the rest. The results seem to be quite similar to the explicit free-energy calculations of the entire dataset, at a fraction of computer time!

Big thanks to Dr. Vytautas Gapsys for directly supervising me during this internship, and to Dr. Vineet Pande and Dr. Gary Tresadern for their guidance. This mix of physics-based methods and AI is a real industrial state-of-the-art.
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Overall, the experience of working in a real industry in a computational drug discovery team was very enriching, especially for a PhD student from academia.