Chris de Graaf

Orcid: 0000-0002-1226-2150

According to our database1, Chris de Graaf authored at least 16 papers between 2010 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
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Other 

Links

Online presence:

On csauthors.net:

Bibliography

2023
Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks.
PLoS Comput. Biol., 2023

2022
Classification Model for the Second Extracellular Loop of Class A GPCRs.
J. Chem. Inf. Model., 2022

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
J. Cheminformatics, 2022

Re-evaluating sample efficiency in de novo molecule generation.
CoRR, 2022

2021
KLIFS: an overhaul after the first 5 years of supporting kinase research.
Nucleic Acids Res., 2021

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
J. Cheminformatics, 2021

2020
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation.
J. Chem. Inf. Model., 2020

2019
Understanding Ligand Binding Selectivity in a Prototypical GPCR Family.
J. Chem. Inf. Model., 2019

2017
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine.
J. Chem. Inf. Model., 2017

2016
KLIFS: a structural kinase-ligand interaction database.
Nucleic Acids Res., 2016

2015
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT<sub>3</sub>A, Histamine H<sub>1</sub>, and Histamine H<sub>4</sub> Receptors.
J. Chem. Inf. Model., 2015

Analyzing Multitarget Activity Landscapes Using Protein-Ligand Interaction Fingerprints: Interaction Cliffs.
J. Chem. Inf. Model., 2015

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study.
J. Chem. Inf. Model., 2015

2012
Virtual Fragment Screening: Discovery of Histamine H<sub>3</sub> Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints.
J. Chem. Inf. Model., 2012

2011
Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs.
J. Chem. Inf. Model., 2011

2010
Electron Density Fingerprints (EDprints): Virtual Screening Using Assembled Information of Electron Density.
J. Chem. Inf. Model., 2010


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