Bence Bruncsics

DESPOT improves protein-ligand docking by introducing anisotropic scoring potentials that outperform isotropic methods in docking accuracy and virtual screening.

An automated pipeline turns the PDB into 178,263 repaired, protonated, restraint-minimized protein-ligand complexes; scoring functions trained on them beat HiQBind-trained ones on CASF-2016 ranking and docking power.

MVsim quantifies and designs multivalent interactions using a configurational network model, demonstrating its utility through simulations and analysis of protein logic gates and SARS-CoV-2 binding.

The paper assesses polygenic scores for educational attainment in Hungarian and English populations, finding significant associations in Hungary but not in England.