Editorial: Peptide-binding GPCRs coming of age

por Di Pizio, Antonella, Bermudez, Marcel, De Graaf, Chris, Jockers, Ralf
Publicado 2023

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

por Thomas, Morgan, O’Boyle, Noel M., Bender, Andreas, de Graaf, Chris
Publicado 2022

Understanding Ligand Binding Selectivity in a Prototypical GPCR Family

por Mattedi, Giulio, Deflorian, Francesca, Mason, Jonathan S., de Graaf, Chris, Gervasio, Francesco L.
Publicado 2019

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

por Thomas, Morgan, Smith, Robert T., O’Boyle, Noel M., de Graaf, Chris, Bender, Andreas
Publicado 2021

Structural Analysis of Chemokine Receptor–Ligand Interactions

por Arimont, Marta, Sun, Shan-Liang, Leurs, Rob, Smit, Martine, de Esch, Iwan J. P., de Graaf, Chris
Publicado 2017

KLIFS: an overhaul after the first 5 years of supporting kinase research

por Kanev, Georgi K, de Graaf, Chris, Westerman, Bart A, de Esch, Iwan J P, Kooistra, Albert J
Publicado 2020

Function-specific virtual screening for GPCR ligands using a combined scoring method

por Kooistra, Albert J., Vischer, Henry F., McNaught-Flores, Daniel, Leurs, Rob, de Esch, Iwan J. P., de Graaf, Chris
Publicado 2016

KLIFS: a structural kinase-ligand interaction database

por Kooistra, Albert J., Kanev, Georgi K., van Linden, Oscar P.J., Leurs, Rob, de Esch, Iwan J.P., de Graaf, Chris
Publicado 2016

Dynamic tuneable G protein-coupled receptor monomer-dimer populations

por Dijkman, Patricia M., Castell, Oliver K., Goddard, Alan D., Munoz-Garcia, Juan C., de Graaf, Chris, Wallace, Mark I., Watts, Anthony
Publicado 2018

Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain

por Akdemir, Atilla, Edink, Ewald, Thompson, Andrew J., Lummis, Sarah C.R., Kooistra, Albert J., de Graaf, Chris, de Esch, Iwan J.P.
Publicado 2012

3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery

por Kooistra, Albert J., Vass, Márton, McGuire, Ross, Leurs, Rob, de Esch, Iwan J. P., Vriend, Gert, Verhoeven, Stefan, de Graaf, Chris
Publicado 2018

Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening

por Zhou, Qingtong, Guo, Wanjing, Dai, Antao, Cai, Xiaoqing, Vass, Márton, de Graaf, Chris, Shui, Wenqing, Zhao, Suwen, Yang, Dehua, Wang, Ming-Wei
Publicado 2021

Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations

por de Graaf, Chris, Oostenbrink, Chris, Keizers, Peter H. J., van Vugt-Lussenburg, Barbara M. A., Commandeur, Jan N. M., Vermeulen, Nico P. E.
Publicado 2007

The Viral G Protein-Coupled Receptor ORF74 Hijacks β-Arrestins for Endocytic Trafficking in Response to Human Chemokines

por de Munnik, Sabrina M., Kooistra, Albert J., van Offenbeek, Jody, Nijmeijer, Saskia, de Graaf, Chris, Smit, Martine J., Leurs, Rob, Vischer, Henry F.
Publicado 2015

Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks

por Kanev, Georgi K., Zhang, Yaran, Kooistra, Albert J., Bender, Andreas, Leurs, Rob, Bailey, David, Würdinger, Thomas, de Graaf, Chris, de Esch, Iwan J. P., Westerman, Bart A.
Publicado 2023

In Silico Veritas: The Pitfalls and Challenges of Predicting GPCR-Ligand Interactions

por Roumen, Luc, Sanders, Marijn P.A., Vroling, Bas, de Esch, Iwan J.P., de Vlieg, Jacob, Leurs, Rob, Klomp, Jan P.G., Nabuurs, Sander B., de Graaf, Chris
Publicado 2011

Advanced fluorescence microscopy reveals disruption of dynamic CXCR4 dimerization by subpocket-specific inverse agonists

por Işbilir, Ali, Möller, Jan, Arimont, Marta, Bobkov, Vladimir, Perpiñá-Viciano, Cristina, Hoffmann, Carsten, Inoue, Asuka, Heukers, Raimond, de Graaf, Chris, Smit, Martine J., Annibale, Paolo, Lohse, Martin J.
Publicado 2020

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

por McGuire, Ross, Verhoeven, Stefan, Vass, Márton, Vriend, Gerrit, de Esch, Iwan J. P., Lusher, Scott J., Leurs, Rob, Ridder, Lars, Kooistra, Albert J., Ritschel, Tina, de Graaf, Chris
Publicado 2017

Development of novel fluorescent histamine H(1)-receptor antagonists to study ligand-binding kinetics in living cells

por Stoddart, Leigh A., Vernall, Andrea J., Bouzo-Lorenzo, Monica, Bosma, Reggie, Kooistra, Albert J., de Graaf, Chris, Vischer, Henry F., Leurs, Rob, Briddon, Stephen J., Kellam, Barrie, Hill, Stephen J.
Publicado 2018

Altered spin state equilibrium in the T309V mutant of cytochrome P450 2D6: a spectroscopic and computational study

por Bonifacio, Alois, Groenhof, André R., Keizers, Peter H. J., de Graaf, Chris, Commandeur, Jan N. M., Vermeulen, Nico P. E., Ehlers, Andreas W., Lammertsma, Koop, Gooijer, Cees, van der Zwan, Gert
Publicado 2007