João Rodrigues
@jpglmrodrigues.bsky.social
Computational Biologist and Team Lead at Schrodinger. Proteins & Python. Opinions are my own.
https://joaor.eu
https://joaor.eu
New preprint from my colleagues at Schrödinger on blending ML methods with physics-based refinement and scoring to improve small molecule docking performance - and generalization - on several tasks for early stages of drug discovery. Link👇
www.biorxiv.org/content/10.1...
#chemsky
www.biorxiv.org/content/10.1...
#chemsky
June 6, 2025 at 4:45 PM
New preprint from my colleagues at Schrödinger on blending ML methods with physics-based refinement and scoring to improve small molecule docking performance - and generalization - on several tasks for early stages of drug discovery. Link👇
www.biorxiv.org/content/10.1...
#chemsky
www.biorxiv.org/content/10.1...
#chemsky
Happy to share work led by two colleagues - Ed and Howook - out in Cell today, as part of a focus issue on Structural Biology. In it, we discuss how combining structure prediction with free energy perturbation can confidently advance drug discovery programs. Also ❤️ that Cell used our cover design!!
February 1, 2024 at 11:51 PM
Happy to share work led by two colleagues - Ed and Howook - out in Cell today, as part of a focus issue on Structural Biology. In it, we discuss how combining structure prediction with free energy perturbation can confidently advance drug discovery programs. Also ❤️ that Cell used our cover design!!