Paul Czodrowski

The paper evaluates Cell Painting (CP) and Cell Painting PLUS (CPP) for predicting compound mechanisms of action, finding CPP better resolves off-target effects and improves MoA prediction for lysosome-related compounds.

This study screens a natural product-like fragment library against PKA, identifies novel binders with unique chemical properties, and highlights their potential for improved selectivity and clinical success.

The paper investigates protonation states in the Endothiapepsin/PepstatinA complex using computational and experimental methods, revealing non-default protonation states and their impact on binding energy calculations.

This study identifies novel SARS-CoV-2 Mpro inhibitors using deep reinforcement learning and computational chemistry methods, showing potent inhibitory activity with IC50 values between 1.3 and 2.3 uM.