Chris de Graaf

According to our database, Chris de Graaf authored at least 17 papers between 2010 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.

Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

J. Cheminformatics, December, 2024

2023

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

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

PLoS Comput. Biol., 2023

2022

Classification Model for the Second Extracellular Loop of Class A GPCRs.

Alessandro Nicoli, Andreas Dunkel, Toni Giorgino, Chris de Graaf, Antonella Di Pizio

J. Chem. Inf. Model., 2022

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

Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

J. Cheminformatics, 2022

Re-evaluating sample efficiency in de novo molecule generation.

Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

CoRR, 2022

2021

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

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

Nucleic Acids Res., 2021

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

Morgan C. Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender

J. Cheminformatics, 2021

2020

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation.

Francesca Deflorian, Laura Pérez-Benito, Eelke B. Lenselink, Miles Congreve, Herman W. T. van Vlijmen, Jonathan S. Mason, Chris de Graaf, Gary Tresadern

J. Chem. Inf. Model., 2020

2019

Understanding Ligand Binding Selectivity in a Prototypical GPCR Family.

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

J. Chem. Inf. Model., 2019

2017

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

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

J. Chem. Inf. Model., 2017

2016

KLIFS: a structural kinase-ligand interaction database.

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

Nucleic Acids Res., 2016

2015

Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT₃A, Histamine H₁, and Histamine H₄ Receptors.

Sabine Schultes, Albert J. Kooistra, Henry F. Vischer, Saskia Nijmeijer, Eric E. J. Haaksma, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf

J. Chem. Inf. Model., 2015

Analyzing Multitarget Activity Landscapes Using Protein-Ligand Interaction Fingerprints: Interaction Cliffs.

Oscar Méndez-Lucio, Albert J. Kooistra, Chris de Graaf, Andreas Bender, José L. Medina-Franco

J. Chem. Inf. Model., 2015

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study.

Albert J. Kooistra, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf

J. Chem. Inf. Model., 2015

2012

Virtual Fragment Screening: Discovery of Histamine H₃ Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints.

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

J. Chem. Inf. Model., 2012

2011

Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs.

Marijn P. A. Sanders, Stefan Verhoeven, Chris de Graaf, Luc Roumen, Bas Vroling, Sander B. Nabuurs, Jacob de Vlieg, Jan P. G. Klomp

J. Chem. Inf. Model., 2011

2010

Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density.

Albert J. Kooistra, Thomas W. Binsl, Johannes H. G. M. van Beek, Chris de Graaf, Jaap Heringa

J. Chem. Inf. Model., 2010