85 citations · 192 across the 14 of their papers we have counts for
4 papers · 1 filter
MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models
Kacper Kapuśniak, Cristian Gabellini, Michael Bronstein +2
Molecular Dynamics (MD) is a powerful computational microscope for probing protein functions. However, the need for fine-grained integration and the long timescales of biomolecular…
Boltz-ABFE: Free Energy Perturbation without Crystal Structures
Stephan Thaler, Zhiyi Wu, William G. Glass +3
Free energy perturbation (FEP) is considered the gold-standard simulation method for estimating small molecule binding affinity, a quantity of vital importance to drug discovery. T…
Torsional-GFN: a conditional conformation generator for small molecules
Alexandra Volokhova, Léna Néhale Ezzine, Piotr Gaiński +5
Generating stable molecular conformations is crucial in several drug discovery applications, such as estimating the binding affinity of a molecule to a target. Recently, generative…
Virtual Cells: Predict, Explain, Discover
Emmanuel Noutahi, Jason Hartford, Prudencio Tossou +12
Drug discovery is fundamentally a process of inferring the effects of treatments on patients, and would therefore benefit immensely from computational models that can reliably simu…