Herman van Vlijmen

Evaluation of comparative protein modeling by M<scp>ODELLER</scp>

Andrej Săli, Liz Potterton, Yuan Feng et al. · Proteins Structure Function and Bioinformatics · 1995 · 1.1K citations

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

Eelke B. Lenselink, Niels ten Dijke, Brandon J. Bongers et al. · Journal of Cheminformatics · 2017 · 328 citations · Full text

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Vytautas Gapsys, Laura Pérez‐Benito, Matteo Aldeghi et al. · Chemical Science · 2019 · 285 citations · Full text

Affinity enhancement of an in vivo matured therapeutic antibody using structure‐based computational design

Louis A. Clark, P. Ann Boriack‐Sjodin, John Eldredge et al. · Protein Science · 2006 · 180 citations · Full text

Crystal Structure, Engineering, Protein Assembly +24

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

Gerard J. P. van Westen, Jörg K. Wegner, Adriaan P. IJzerman et al. · MedChemComm · 2010 · 173 citations

Combinatorial Chemistry, Engineering, Chemical Analysis +19