Project
AA-Health-5
Self-Consistent Learning for Reliable Drug Kinetics
Project Heads
Christof Schütte, Marcus Weber
Project Members
Luca Donati
Project Duration
01.09.2026 − 31.08.2028
Located at
FU Berlin
Description
We aim to make binding/unbinding rates computationally accessible for realistic ligand–receptor systems. We develop a self-consistent theory linking learned reduced-dimension transition paths, and lifted full-atomistic ensembles with convergence guarantees. This enables reliable rare-event kinetics as a quantitative design signal, not an after-the-fact validation step. The result is a theory-driven jump toward using kinetics to actively steer next-generation drug discovery.
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