Chris de Graaf

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 14

Top Topics

Protein Sequences

Physicochemical Properties

Generative Model

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Nucleic Acids Res.

Publications

Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design. J. Cheminformatics 16 (1) (2024)
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
Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks. PLoS Comput. Biol. 19 (9) (2023)
Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation. J. Cheminformatics 14 (1) (2022)
Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
Re-evaluating sample efficiency in de novo molecule generation. CoRR (2022)
Alessandro Nicoli, Andreas Dunkel, Toni Giorgino, Chris de Graaf, Antonella Di Pizio
Classification Model for the Second Extracellular Loop of Class A GPCRs. J. Chem. Inf. Model. 62 (3) (2022)
Georgi K. Kanev, Chris de Graaf, Bart A. Westerman, Iwan J. P. de Esch, Albert J. Kooistra
KLIFS: an overhaul after the first 5 years of supporting kinase research. Nucleic Acids Res. 49 (Database-Issue) (2021)
Morgan Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study. J. Cheminformatics 13 (1) (2021)
Francesca Deflorian, Laura Pérez-Benito, Eelke B. Lenselink, Miles Congreve, Herman W. T. van Vlijmen, Jonathan S. Mason, Chris de Graaf, Gary Tresadern
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation. J. Chem. Inf. Model. 60 (11) (2020)
Giulio Mattedi, Francesca Deflorian, Jonathan S. Mason, Chris de Graaf, Francesco L. Gervasio
Understanding Ligand Binding Selectivity in a Prototypical GPCR Family. J. Chem. Inf. Model. 59 (6) (2019)
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
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. J. Chem. Inf. Model. 57 (2) (2017)
Albert J. Kooistra, Georgi K. Kanev, Oscar P. J. van Linden, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
KLIFS: a structural kinase-ligand interaction database. Nucleic Acids Res. 44 (Database-Issue) (2016)
Sabine Schultes, Albert J. Kooistra, Henry F. Vischer, Saskia Nijmeijer, Eric E. J. Haaksma, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
Receptors. J. Chem. Inf. Model. 55 (5) (2015)
Oscar Méndez-Lucio, Albert J. Kooistra, Chris de Graaf, Andreas Bender, José L. Medina-Franco
Analyzing Multitarget Activity Landscapes Using Protein-Ligand Interaction Fingerprints: Interaction Cliffs. J. Chem. Inf. Model. 55 (2) (2015)
Albert J. Kooistra, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study. J. Chem. Inf. Model. 55 (5) (2015)
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
Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints. J. Chem. Inf. Model. 52 (12) (2012)
Marijn P. A. Sanders, Stefan Verhoeven, Chris de Graaf, Luc Roumen, Bas Vroling, Sander B. Nabuurs, Jacob de Vlieg, Jan P. G. Klomp
Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs. J. Chem. Inf. Model. 51 (9) (2011)
Albert J. Kooistra, Thomas W. Binsl, Johannes H. G. M. van Beek, Chris de Graaf, Jaap Heringa
Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density. J. Chem. Inf. Model. 50 (10) (2010)