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Gerard JP van Westen - Publications

Affiliations: 
Leiden University, Leiden, Netherlands 
Area:
computational drug discovery, cheminformatics, medicinal chemistry, bioinformatics, proteochemometrics
Website:
http://www.gjpvanwesten.nl/
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30 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Qin T, Prins S, Groeneveld GJ, Van Westen G, de Vries HE, Wong YC, Bischoff LJM, de Lange ECM. Utility of Animal Models to Understand Human Alzheimer's Disease, Using the Mastermind Research Approach to Avoid Unnecessary Further Sacrifices of Animals. International Journal of Molecular Sciences. 21. PMID 32365768 DOI: 10.3390/ijms21093158  0.238
2019 He J, McLaughlin RP, van der Noord V, Foekens JA, Martens JWM, van Westen G, Zhang Y, van de Water B. Multi-targeted kinase inhibition alleviates mTOR inhibitor resistance in triple-negative breast cancer. Breast Cancer Research and Treatment. PMID 31388935 DOI: 10.1007/s10549-019-05380-z  0.266
2016 Paricharak S, Méndez-Lucio O, Chavan Ravindranath A, Bender A, IJzerman AP, van Westen GJ. Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening. Briefings in Bioinformatics. PMID 27789427 DOI: 10.1093/Bib/Bbw105  0.647
2016 Lenselink EB, Jespers W, van Vlijmen HW, IJzerman AP, van Westen GJ. Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening. Journal of Chemical Information and Modeling. 56: 2053-2060. PMID 27626908 DOI: 10.1021/acs.jcim.6b00314  0.71
2016 Christmann-Franck S, van Westen GJ, Papadatos G, Beltran Escudie F, Roberts A, Overington JP, Domine D. Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design? Journal of Chemical Information and Modeling. 26: 1654-1675. PMID 27482722 DOI: 10.1021/acs.jcim.6b00122  0.407
2016 Hebels DG, Rasche A, Herwig R, van Westen GJ, Jennen DG, Kleinjans JC. A Systems Biology Approach for Identifying Hepatotoxicant Groups Based on Similarity in Mechanisms of Action and Chemical Structure. Methods in Molecular Biology (Clifton, N.J.). 1425: 339-59. PMID 27311473 DOI: 10.1007/978-1-4939-3609-0_15  0.405
2015 Cortés-Ciriano I, van Westen GJ, Bouvier G, Nilges M, Overington JP, Bender A, Malliavin TE. Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel. Bioinformatics (Oxford, England). PMID 26351271 DOI: 10.1093/Bioinformatics/Btv529  0.66
2015 Murrell DS, Cortes-Ciriano I, van Westen GJ, Stott IP, Bender A, Malliavin TE, Glen RC. Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. Journal of Cheminformatics. 7: 45. PMID 26322135 DOI: 10.1186/S13321-015-0086-2  0.664
2015 Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Scientific Data. 2: 150032. PMID 26175909 DOI: 10.1038/Sdata.2015.32  0.634
2015 Mugumbate G, Abrahams KA, Cox JA, Papadatos G, van Westen G, Lelièvre J, Calus ST, Loman NJ, Ballell L, Barros D, Overington JP, Besra GS. Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation. Plos One. 10: e0121492. PMID 25799414 DOI: 10.1371/Journal.Pone.0121492  0.649
2015 Cortes-Ciriano I, Murrell DS, van Westen GJ, Bender A, Malliavin TE. Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling. Journal of Cheminformatics. 7: 1. PMID 25705261 DOI: 10.1186/S13321-014-0049-Z  0.539
2015 Li P, Rial D, Canas PM, Yoo JH, Li W, Zhou X, Wang Y, van Westen GJ, Payen MP, Augusto E, Gonçalves N, Tomé AR, Li Z, Wu Z, Hou X, et al. Optogenetic activation of intracellular adenosine A2A receptor signaling in the hippocampus is sufficient to trigger CREB phosphorylation and impair memory. Molecular Psychiatry. PMID 25687775 DOI: 10.1038/mp.2014.182  0.464
2014 van Westen GJ, Bender A, Overington JP. Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling. Journal of Chemical Biology. 7: 119-23. PMID 25320644 DOI: 10.1007/S12154-014-0112-2  0.692
2014 Ain QU, Méndez-Lucio O, Ciriano IC, Malliavin T, van Westen GJ, Bender A. Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features. Integrative Biology : Quantitative Biosciences From Nano to Macro. 6: 1023-33. PMID 25255469 DOI: 10.1039/C4Ib00175C  0.585
2014 Papadatos G, van Westen GJ, Croset S, Santos R, Trubian S, Overington JP. A document classifier for medicinal chemistry publications trained on the ChEMBL corpus. Journal of Cheminformatics. 6: 40. PMID 25221627 DOI: 10.1186/S13321-014-0040-8  0.687
2014 Peeters MC, Li Q, Elands R, van Westen GJ, Lenselink EB, Müller CE, IJzerman AP. Domains for activation and inactivation in G protein-coupled receptors--a mutational analysis of constitutive activity of the adenosine A2B receptor. Biochemical Pharmacology. 92: 348-57. PMID 25179146 DOI: 10.1016/J.Bcp.2014.08.022  0.54
2014 Cortes-Ciriano I, van Westen GJ, Lenselink EB, Murrell DS, Bender A, Malliavin T. Proteochemometric modeling in a Bayesian framework. Journal of Cheminformatics. 6: 35. PMID 25045403 DOI: 10.1186/1758-2946-6-35  0.579
2014 van Westen GJ, Gaulton A, Overington JP. Chemical, target, and bioactive properties of allosteric modulation. Plos Computational Biology. 10: e1003559. PMID 24699297 DOI: 10.1371/journal.pcbi.1003559  0.653
2013 van Westen GJ, Swier RF, Cortes-Ciriano I, Wegner JK, Overington JP, Ijzerman AP, van Vlijmen HW, Bender A. Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets. Journal of Cheminformatics. 5: 42. PMID 24059743 DOI: 10.1186/1758-2946-5-42  0.761
2013 van Westen GJ, Swier RF, Wegner JK, Ijzerman AP, van Vlijmen HW, Bender A. Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets. Journal of Cheminformatics. 5: 41. PMID 24059694 DOI: 10.1186/1758-2946-5-41  0.727
2013 De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP. Structure-based identification of OATP1B1/3 inhibitors. Molecular Pharmacology. 83: 1257-67. PMID 23571415 DOI: 10.1124/mol.112.084152  0.541
2013 van Westen GJ, Hendriks A, Wegner JK, Ijzerman AP, van Vlijmen HW, Bender A. Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data. Plos Computational Biology. 9: e1002899. PMID 23436985 DOI: 10.1371/Journal.Pcbi.1002899  0.743
2013 van Westen GJ, Overington JP. A ligand's-eye view of protein similarity. Nature Methods. 10: 116-7. PMID 23361090 DOI: 10.1038/nmeth.2339  0.562
2012 van Westen GJ, van den Hoven OO, van der Pijl R, Mulder-Krieger T, de Vries H, Wegner JK, Ijzerman AP, van Vlijmen HW, Bender A. Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data. Journal of Medicinal Chemistry. 55: 7010-20. PMID 22827545 DOI: 10.1021/Jm3003069  0.749
2012 Lane JR, Klein Herenbrink C, van Westen GJ, Spoorendonk JA, Hoffmann C, IJzerman AP. A novel nonribose agonist, LUF5834, engages residues that are distinct from those of adenosine-like ligands to activate the adenosine A(2a) receptor. Molecular Pharmacology. 81: 475-87. PMID 22188926 DOI: 10.1124/Mol.111.075937  0.531
2012 Peeters MC, Li Q, van Westen GJ, Ijzerman AP. Three "hotspots" important for adenosine A(2B) receptor activation: a mutational analysis of transmembrane domains 4 and 5 and the second extracellular loop. Purinergic Signalling. 8: 23-38. PMID 21818573 DOI: 10.1007/S11302-011-9251-X  0.54
2011 van Westen GJ, Wegner JK, Geluykens P, Kwanten L, Vereycken I, Peeters A, Ijzerman AP, van Vlijmen HW, Bender A. Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development. Plos One. 6: e27518. PMID 22132107 DOI: 10.1371/Journal.Pone.0027518  0.751
2011 van der Horst E, Peironcely JE, van Westen GJ, van den Hoven OO, Galloway WR, Spring DR, Wegner JK, van Vlijmen HW, Ijzerman AP, Overington JP, Bender A. Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space. Current Topics in Medicinal Chemistry. 11: 1964-77. PMID 21470175 DOI: 10.2174/156802611796391230  0.759
2011 Peeters MC, van Westen GJ, Guo D, Wisse LE, Müller CE, Beukers MW, Ijzerman AP. GPCR structure and activation: an essential role for the first extracellular loop in activating the adenosine A2B receptor. Faseb Journal : Official Publication of the Federation of American Societies For Experimental Biology. 25: 632-43. PMID 21030693 DOI: 10.1096/Fj.10-164319  0.52
2010 van Westen GJ, Wegner JK, Bender A, Ijzerman AP, van Vlijmen HW. Mining protein dynamics from sets of crystal structures using "consensus structures". Protein Science : a Publication of the Protein Society. 19: 742-52. PMID 20120021 DOI: 10.1002/Pro.350  0.724
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