Gerard JP van Westen
Gerard JP van Westen
PI Computational Drug Discovery (Full Professor AI & Med Chem, Leiden University)
Verified email at - Homepage
Cited by
Cited by
A community effort to assess and improve drug sensitivity prediction algorithms
JC Costello, LM Heiser, E Georgii, M Gönen, MP Menden, NJ Wang, ...
Nature biotechnology 32 (12), 1202-1212, 2014
Importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activation
MC Peeters, GJP Van Westen, Q Li, AP IJzerman
Trends in pharmacological sciences 32 (1), 35-42, 2011
A community computational challenge to predict the activity of pairs of compounds
M Bansal, J Yang, C Karan, MP Menden, JC Costello, H Tang, G Xiao, ...
Nature biotechnology 32 (12), 1213-1222, 2014
Random Forest ensembles for detection and prediction of Alzheimer's disease with a good between-cohort robustness
AV Lebedev, E Westman, GJP Van Westen, MG Kramberger, ...
NeuroImage: Clinical 6, 115-125, 2014
Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges
I Kufareva, V Katritch, RC Stevens, R Abagyan
Structure 22 (8), 1120-1139, 2014
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
GJP van Westen, JK Wegner, AP IJzerman, HWT van Vlijmen, A Bender
MedChemComm 2 (1), 16-30, 2011
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
EB Lenselink, N Dijke, B Bongers, G Papadatos, HWT Vlijmen, ...
Journal of cheminformatics 9 (1), 45, 2017
Structure-based identification of OATP1B1/3 inhibitors
T De Bruyn, GJP Van Westen, AP IJzerman, B Stieger, P de Witte, ...
Molecular pharmacology 83 (6), 1257-1267, 2013
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen
Nature Communications 10, 2674, 2019
Optogenetic activation of intracellular adenosine A 2A receptor signaling in the hippocampus is sufficient to trigger CREB phosphorylation and impair memory
P Li, D Rial, PM Canas, JH Yoo, W Li, X Zhou, Y Wang, GJP van Westen, ...
Molecular psychiatry 20 (11), 1339-1349, 2015
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, ...
MedChemComm 6 (1), 24-50, 2015
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel
I Cortés-Ciriano, GJP van Westen, G Bouvier, M Nilges, JP Overington, ...
Bioinformatics 32 (1), 85-95, 2016
Chemical, target, and bioactive properties of allosteric modulation
GJP van Westen, A Gaulton, JP Overington
PLoS Comput Biol 10 (4), e1003559, 2014
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets
GJP van Westen, RF Swier, JK Wegner, AP IJzerman, HWT van Vlijmen, ...
Journal of Cheminformatics 5 (1), 41, 2013
Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
GJP van Westen, JK Wegner, P Geluykens, L Kwanten, I Vereycken, ...
PLoS ONE 6 (11), e27518, 2011
Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data
GJP van Westen, OO van den Hoven, R van der Pijl, T Mulder-Krieger, ...
Journal of Medicinal Chemistry 55 (16), 7010-7020, 2012
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
GJP van Westen, RF Swier, I Cortes-Ciriano, JK Wegner, JP Overington, ...
Journal of cheminformatics 5 (1), 1-20, 2013
GPCR structure and activation: an essential role for the first extracellular loop in activating the adenosine A2B receptor
MC Peeters, GJP van Westen, D Guo, LE Wisse, CE Muller, MW Beukers, ...
The FASEB Journal 25 (2), 632-643, 2011
Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data
GJP van Westen, A Hendriks, JK Wegner, AP IJzerman, HWT van Vlijmen, ...
PLoS Comput Biol 9 (2), e1002899, 2013
Reduced hepatitis B and D viral entry using clinically applied drugs as novel inhibitors of the bile acid transporter NTCP
JM Donkers, B Zehnder, GJP van Westen, MJ Kwakkenbos, AP IJzerman, ...
Scientific reports 7 (1), 1-13, 2017
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