Werngard Czechtizky

The paper develops an enhanced Free-Wilson QSAR model for R-group exploration using atom-centric pharmacophoric features, showing good predictivity across 12 datasets.

The paper introduces a method for efficiently sampling PROTAC-induced ternary complexes, validated on 40 co-crystallized structures with high accuracy and speed.

The paper combines deep learning and mechanistic modeling to predict protein conformational ensembles and compares them to experimental MD structures, showing correlations and highlighting areas for improvement in folding and dynamics prediction.