Chris de Graaf

18 papers Journal 18
YearRankTypeTitle / Venue / Authors
2024 J jnl
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential.
J. Chem. Inf. Model.
Sonja Peter, Lydia Siragusa, Morgan C. Thomas, Tommaso Palomba, Simon Cross, Noel M. O'Boyle, Dávid Bajusz, György G. Ferenczy, György M. Keserü, Giovanni Bottegoni, Brian Joseph Bender, I-Jen Chen, Chris de Graaf
2024 J jnl
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.
J. Cheminformatics
Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2023 J jnl
Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks.
PLoS Comput. Biol.
Georgi K. Kanev, Yaran Zhang, Albert J. Kooistra, Andreas Bender, Rob Leurs, David Bailey, Thomas Würdinger, Chris de Graaf, Iwan J. P. de Esch, Bart A. Westerman
2022 J jnl
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
J. Cheminformatics
Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2022 J jnl
Classification Model for the Second Extracellular Loop of Class A GPCRs.
J. Chem. Inf. Model.
Alessandro Nicoli, Andreas Dunkel, Toni Giorgino, Chris de Graaf, Antonella Di Pizio
2022 J jnl
Re-evaluating sample efficiency in de novo molecule generation.
CoRR
Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2021 J jnl
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
J. Cheminformatics
Morgan C. Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender
2021 J jnl
KLIFS: an overhaul after the first 5 years of supporting kinase research.
Nucleic Acids Res.
Georgi K. Kanev, Chris de Graaf, Bart A. Westerman, Iwan J. P. de Esch, Albert J. Kooistra
2020 J jnl
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation.
J. Chem. Inf. Model.
Francesca Deflorian, Laura Pérez-Benito, Eelke B. Lenselink, Miles Congreve, Herman W. T. van Vlijmen, Jonathan S. Mason, Chris de Graaf, Gary Tresadern
2019 J jnl
Understanding Ligand Binding Selectivity in a Prototypical GPCR Family.
J. Chem. Inf. Model.
Giulio Mattedi, Francesca Deflorian, Jonathan S. Mason, Chris de Graaf, Francesco L. Gervasio
2017 J jnl
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine.
J. Chem. Inf. Model.
Ross McGuire, Stefan Verhoeven, Márton Vass, Gerrit Vriend, Iwan J. P. de Esch, Scott J. Lusher, Rob Leurs, Lars Ridder, Albert J. Kooistra, Tina Ritschel, Chris de Graaf
2016 J jnl
KLIFS: a structural kinase-ligand interaction database.
Nucleic Acids Res.
Albert J. Kooistra, Georgi K. Kanev, Oscar P. J. van Linden, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
2015 J jnl
Analyzing Multitarget Activity Landscapes Using Protein-Ligand Interaction Fingerprints: Interaction Cliffs.
J. Chem. Inf. Model.
Oscar Méndez-Lucio, Albert J. Kooistra, Chris de Graaf, Andreas Bender, José L. Medina-Franco
2015 J jnl
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT
J. Chem. Inf. Model.
Sabine Schultes, Albert J. Kooistra, Henry F. Vischer, Saskia Nijmeijer, Eric E. J. Haaksma, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
2015 J jnl
Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study.
J. Chem. Inf. Model.
Albert J. Kooistra, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
2012 J jnl
Virtual Fragment Screening: Discovery of Histamine H
J. Chem. Inf. Model.
Francesco Sirci, Enade P. Istyastono, Henry F. Vischer, Albert J. Kooistra, Saskia Nijmeijer, Martien Kuijer, Maikel Wijtmans, Raimund Mannhold, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
2011 J jnl
Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs.
J. Chem. Inf. Model.
Marijn P. A. Sanders, Stefan Verhoeven, Chris de Graaf, Luc Roumen, Bas Vroling, Sander B. Nabuurs, Jacob de Vlieg, Jan P. G. Klomp
2010 J jnl
Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density.
J. Chem. Inf. Model.
Albert J. Kooistra, Thomas W. Binsl, Johannes H. G. M. van Beek, Chris de Graaf, Jaap Heringa