Herman van Vlijmen

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

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

Life Sciences, Biochemistry, Biophysics +13

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 · 337 citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +17

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

Vytautas Gapsys, Laura Pérez‐Benito, Matteo Aldeghi et al. · Chemical Science · 2019 · 298 citations · Full text

Natural Sciences, Biophysics, Chemistry +17

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 · 181 citations · Full text

Life Sciences, Medicinal Chemistry, Molecular Biology +17

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 · 176 citations

Pharmacy, Chemistry, Medicinal Chemistry +16