Gerard J P van Westen
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Explore the profile of Gerard J P van Westen including associated specialties, affiliations and a list of published articles.
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1083
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Recent Articles
1.
Voogd L, van den Broek R, van Wolfswinkel M, Franken K, Ruibal P, Jespers W, et al.
J Immunol
. 2025 Mar;
PMID: 40085431
The virtually monomorphic antigen presentation molecule HLA-E can present self- and non-self peptides to the NKG2A/CD94 co-receptor inhibitory complex expressed on natural killer (NK) cells and to T cell receptors...
2.
Schoenmaker L, Jiskoot D, Scheen J, Cheng E, Gapsys V, Hahn D, et al.
J Phys Chem B
. 2025 Feb;
129(9):2370-2379.
PMID: 39976528
Alchemical free energy calculations are becoming an increasingly prevalent tool in drug discovery efforts. Over the past decade, significant progress has been made in automating various aspects of this technique....
3.
Gulave B, van den Maagdenberg H, van Boven L, van Westen G, de Lange E, van Hasselt J
Pharm Res
. 2025 Feb;
42(2):281-289.
PMID: 39930309
Introduction: The unbound brain-to-plasma partition coefficient (K) is an essential parameter for predicting central nervous system (CNS) drug disposition using physiologically-based pharmacokinetic (PBPK) modeling. K values for specific compounds are...
4.
van den Maagdenberg H, Sicho M, Araripe D, Luukkonen S, Schoenmaker L, Jespers M, et al.
J Cheminform
. 2024 Nov;
16(1):128.
PMID: 39543652
Building reliable and robust quantitative structure-property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated. Second, the number of available methods...
5.
van den Broek R, Bello X, Kupper R, van Westen G, Jespers W, Gutierrez-de-Teran H
Bioinformatics
. 2024 Nov;
40(11).
PMID: 39504465
Summary: Memprot.GPCR-ModSim leverages our previous web-based protocol, which was limited to class-A G protein-coupled receptors, to become the first one-stop web server for the modelling and simulation of any membrane...
6.
Feng C, Liu R, Brooks R, Wang X, Jespers W, Gorostiola Gonzalez M, et al.
Eur J Pharmacol
. 2024 Oct;
985:177081.
PMID: 39481631
The serotonin 5-HT receptor is a G protein-coupled receptor (GPCR) mainly expressed in the central nervous system. Besides regulating mood, appetite, and reproductive behavior, it has been identified as a...
7.
Bernatavicius A, Sicho M, Janssen A, Hassen A, Preuss M, van Westen G
J Chem Inf Model
. 2024 Oct;
64(21):8113-8122.
PMID: 39475544
Recent advancements in deep learning and generative models have significantly expanded the applications of virtual screening for drug-like compounds. Here, we introduce a multitarget transformer model, , that leverages the...
8.
Gonzalez Hernandez M, Verschuren L, Caspers M, Morrison M, Venhorst J, van den Berg J, et al.
Sci Rep
. 2024 Oct;
14(1):23362.
PMID: 39375498
The incidence of MASLD and MASH-associated fibrosis is rapidly increasing worldwide. Drug therapy is hampered by large patient variability and partial representation of human MASH fibrosis in preclinical models. Here,...
9.
Stereochemical optimization of ,2-substituted cycloalkylamines as norepinephrine reuptake inhibitors
Dilweg M, Mocking T, Maragkoudakis P, van Westen G, Heitman L, IJzerman A, et al.
RSC Med Chem
. 2024 Sep;
PMID: 39345718
The norepinephrine transporter (NET), encoded by the SLC6A2 gene, is one of three key monoamine neurotransmitter transporters. Inhibition of NET-mediated reuptake of norepinephrine by monoamine reuptake inhibitors has been the...
10.
den Hollander L, Zweemer A, Bequignon O, Hammerl D, Bleijs B, Veenhuizen M, et al.
Biochem Pharmacol
. 2024 Aug;
229:116464.
PMID: 39111604
CC chemokine receptor 2 and CCL2 are highly involved in cancer growth and metastasis, and immune escape. Raised sodium ion concentrations in solid tumours have also been correlated to metastasis...