Dávid Bajusz

The paper identifies cryptic pockets on challenging drug targets using a fast MD-free method and validates them experimentally.

LigandForge generates structure-guided de novo ligands using cheminformatics and visualization tools, refining molecules with reinforcement learning and genetic algorithms.

Deep Docking virtual screening of over five million compounds and structure-activity optimization yielded T2M-010, a submicromolar small-molecule TREM2 agonist that induces SYK phosphorylation and microglial phagocytosis.