Gerard JP van Westen - Publications

Affiliations: 
Leiden University, Leiden, Netherlands 
Area:
computational drug discovery, cheminformatics, medicinal chemistry, bioinformatics, proteochemometrics
Website:
http://www.gjpvanwesten.nl/

61 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
2021 Mohr F, Hurrle T, Burggraaff L, Langer L, Bemelmans MP, Knab M, Nieger M, van Westen GJP, Heitman LH, Bräse S. Synthesis and SAR evaluation of coumarin derivatives as potent cannabinoid receptor agonists. European Journal of Medicinal Chemistry. 220: 113354. PMID 33915369 DOI: 10.1016/j.ejmech.2021.113354  1
2021 Liu X, IJzerman AP, van Westen GJP. Computational Approaches for De Novo Drug Design: Past, Present, and Future. Methods in Molecular Biology (Clifton, N.J.). 2190: 139-165. PMID 32804364 DOI: 10.1007/978-1-0716-0826-5_6  1
2020 Burggraaff L, van Vlijmen HWT, IJzerman AP, van Westen GJP. Quantitative prediction of selectivity between the A and A adenosine receptors. Journal of Cheminformatics. 12: 33. PMID 33431012 DOI: 10.1186/s13321-020-00438-3  1
2020 Fienieg B, Hassing GJ, van der Wall HEC, van Westen GJP, Kemme MJB, Adiyaman A, Elvan A, Burggraaf J, Gal P. The association between body temperature and electrocardiographic parameters in normothermic healthy volunteers. Pacing and Clinical Electrophysiology : Pace. PMID 33179782 DOI: 10.1111/pace.14120  1
2020 Burggraaff L, van Veen A, Lam CC, Van Vlijmen H, IJzerman AP, van Westen GJP. Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs. Journal of Chemical Information and Modeling. PMID 32931270 DOI: 10.1021/acs.jcim.0c00695  1
2020 Zhou J, Mock ED, Al Ayed K, Di X, Kantae V, Burggraaff L, Stevens AF, Martella A, Mohr F, Jiang M, van der Wel T, Wendel TJ, Ofman TP, Tran Y, de Koster N, ... van Westen GJP, et al. Structure-Activity Relationship Studies of α-Ketoamides as Inhibitors of the Phospholipase A and Acyltransferase Enzyme Family. Journal of Medicinal Chemistry. PMID 32787138 DOI: 10.1021/acs.jmedchem.0c00522  1
2020 van der Wel T, Hilhorst R, den Dulk H, van den Hooven T, Prins NM, Wijnakker JAPM, Florea BI, Lenselink EB, van Westen GJP, Ruijtenbeek R, Overkleeft HS, Kaptein A, Barf T, van der Stelt M. Chemical genetics strategy to profile kinase target engagement reveals role of FES in neutrophil phagocytosis. Nature Communications. 11: 3216. PMID 32587248 DOI: 10.1038/s41467-020-17027-5  1
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  1
2020 Wang X, Jespers W, Bongers BJ, Habben Jansen MCC, Stangenberger CM, Dilweg MA, Gutiérrez-de-Terán H, IJzerman AP, Heitman LH, van Westen GJP. Characterization of cancer-related somatic mutations in the adenosine A receptor. European Journal of Pharmacology. 173126. PMID 32348778 DOI: 10.1016/j.ejphar.2020.173126  1
2020 Burggraaff L, Lenselink EB, Jespers W, van Engelen J, Bongers BJ, Gorostiola González M, Liu R, Hoos HH, Van Vlijmen H, IJzerman AP, van Westen GJP. Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors. Journal of Chemical Information and Modeling. PMID 32343143 DOI: 10.1021/acs.jcim.9b01204  1
2020 Superti-Furga G, Lackner D, Wiedmer T, Ingles-Prieto A, Barbosa B, Girardi E, Goldmann U, Gürtl B, Klavins K, Klimek C, Lindinger S, Liñeiro-Retes E, Müller AC, Onstein S, Redinger G, ... ... van Westen GJP, et al. The RESOLUTE consortium: unlocking SLC transporters for drug discovery. Nature Reviews. Drug Discovery. PMID 32265506 DOI: 10.1038/D41573-020-00056-6  1
2020 Škuta C, Cortés-Ciriano I, Dehaen W, Kříž P, van Westen GJP, Tetko IV, Bender A, Svozil D. QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping Journal of Cheminformatics. 12. DOI: 10.1186/S13321-020-00443-6  0.01
2020 Burggraaff L, van Vlijmen HWT, IJzerman AP, van Westen GJP. Quantitative prediction of selectivity between the A1 and A2A adenosine receptors Journal of Cheminformatics. 12. DOI: 10.1186/s13321-020-00438-3  0.08
2019 Bongers BJ, IJzerman AP, Van Westen GJP. Proteochemometrics - recent developments in bioactivity and selectivity modeling. Drug Discovery Today. Technologies. 32: 89-98. PMID 33386099 DOI: 10.1016/j.ddtec.2020.08.003  1
2019 Koenders STA, Wijaya LS, Erkelens MN, Bakker AT, van der Noord VE, van Rooden EJ, Burggraaff L, Putter PC, Botter E, Wals K, van den Elst H, den Dulk H, Florea BI, van de Water B, van Westen GJP, et al. Development of a Retinal-Based Probe for the Profiling of Retinaldehyde Dehydrogenases in Cancer Cells. Acs Central Science. 5: 1965-1974. PMID 31893226 DOI: 10.1021/acscentsci.9b01022  1
2019 Malas TB, Leonhard WN, Bange H, Granchi Z, Hettne KM, Van Westen GJP, Price LS, 't Hoen PAC, Peters DJM. Prioritization of novel ADPKD drug candidates from disease-stage specific gene expression profiles. Ebiomedicine. 102585. PMID 31879244 DOI: 10.1016/j.ebiom.2019.11.046  1
2019 Hassing GJ, van der Wall HEC, van Westen GJP, Kemme MJB, Adiyaman A, Elvan A, Burggraaf J, Gal P. Blood pressure-related electrocardiographic findings in healthy young individuals. Blood Pressure. 1-10. PMID 31711320 DOI: 10.1080/08037051.2019.1673149  1
2019 Janssen APA, Hengst JV, Béquignon O, Deng H, Westen GV, van der Stelt M. Structure Kinetics Relationships and Molecular Dynamics show crucial role for heterocycle leaving group in irreversible diacylglycerol lipase inhibitors. Journal of Medicinal Chemistry. PMID 31437392 DOI: 10.1021/acs.jmedchem.9b00686  0.56
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  0.04
2019 Oranje P, Gouka R, Burggraaff L, Vermeer M, Chalet C, Duchateau G, van der Pijl P, Geldof M, de Roo N, Clauwaert F, Vanpaeschen T, Nicolaï J, de Bruyn T, Annaert P, IJzerman AP, ... van Westen GJP, et al. Novel natural and synthetic inhibitors of solute carriers SGLT1 and SGLT2. Pharmacology Research & Perspectives. 7: e00504. PMID 31384471 DOI: 10.1002/prp2.504  1
2019 Hameed DS, Sapmaz A, Burggraaff L, Amore A, Slingerland CJ, van Westen GJP, Ovaa H. Development of a Ubiquitin based probe for metalloprotease deubiquitinases. Angewandte Chemie (International Ed. in English). PMID 31381834 DOI: 10.1002/Anie.201906790  1
2019 Liu X, Ye K, van Vlijmen HWT, IJzerman AP, van Westen GJP. An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A receptor. Journal of Cheminformatics. 11: 35. PMID 31127405 DOI: 10.1186/s13321-019-0355-6  1
2019 Hassing GJ, van der Wall HEC, van Westen GJP, Kemme MJB, Adiyaman A, Elvan A, Burggraaf J, Gal P. Body mass index related electrocardiographic findings in healthy young individuals with a normal body mass index. Netherlands Heart Journal : Monthly Journal of the Netherlands Society of Cardiology and the Netherlands Heart Foundation. PMID 31111455 DOI: 10.1007/s12471-019-1282-x  1
2019 Booij TH, Leonhard WN, Bange H, Yan K, Fokkelman M, Plugge AJ, Veraar KAM, Dauwerse JG, van Westen GJP, van de Water B, Price LS, Peters DJM. IN VITRO 3D PHENOTYPIC DRUG SCREEN IDENTIFIES CELASTROL AS AN EFFECTIVE IN VIVO INHIBITOR OF POLYCYSTIC KIDNEY DISEASE. Journal of Molecular Cell Biology. PMID 31065693 DOI: 10.1093/jmcb/mjz029  1
2019 Yang M, Simm J, Lam CC, Zakeri P, van Westen GJP, Moreau Y, Saez-Rodriguez J. Author Correction: Linking drug target and pathway activation for effective therapy using multi-task learning. Scientific Reports. 9: 7106. PMID 31053760 DOI: 10.1038/S41598-019-43503-0  1
2019 Sydow D, Burggraaff L, Szengel A, van Vlijmen HWT, IJzerman AP, van Westen GJP, Volkamer A. Advances and Challenges in Computational Target Prediction. Journal of Chemical Information and Modeling. PMID 30817146 DOI: 10.1021/acs.jcim.8b00832  1
2019 Burggraaff L, Oranje P, Gouka R, van der Pijl P, Geldof M, van Vlijmen HWT, IJzerman AP, van Westen GJP. Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling. Journal of Cheminformatics. 11: 15. PMID 30767155 DOI: 10.1186/s13321-019-0337-8  1
2019 van der Wall HEC, Gal P, Kemme MJB, van Westen GJP, Burggraaf J. Number of ECG Replicates Influences the Estimated QT Prolonging Effect of a Drug. Journal of Cardiovascular Pharmacology. PMID 30762613 DOI: 10.1097/FJC.0000000000000657  1
2019 Grimm SH, Gagestein B, Keijzer JF, Liu N, Wijdeven RH, Lenselink EB, Tuin AW, van den Nieuwendijk AMCH, van Westen GJP, van Boeckel CAA, Overkleeft HS, Neefjes J, van der Stelt M. Comprehensive structure-activity-relationship of azaindoles as highly potent FLT3 inhibitors. Bioorganic & Medicinal Chemistry. PMID 30661740 DOI: 10.1016/J.Bmc.2019.01.006  1
2019 Zhou J, Mock ED, Martella A, Kantae V, Di X, Burggraaff L, Baggelaar MP, Al-Ayed K, Bakker A, Florea BI, Grimm SH, den Dulk H, Li CT, Mulder L, Overkleeft HS, ... ... van Westen GJP, et al. Activity-based protein profiling identifies α-ketoamides as inhibitors for Phospholipase A2 Group XVI. Acs Chemical Biology. PMID 30620559 DOI: 10.1021/acschembio.8b00969  1
2019 Ruano-Ordás D, Burggraaff L, Liu R, van der Horst C, Heitman LH, Emmerich MTM, Mendez JR, Yevseyeva I, van Westen GJP. A multiple classifier system identifies novel cannabinoid CB2 receptor ligands Journal of Cheminformatics. 11. DOI: 10.1186/s13321-019-0389-9  0.01
2018 Janssen APA, Grimm SH, Wijdeven RHM, Lenselink EB, Neefjes J, van Boeckel CCA, van Westen GJP, van der Stelt M. Drug Discovery Maps, a machine learning model, visualizes and predicts kinome-inhibitor interaction landscapes. Journal of Chemical Information and Modeling. PMID 30372617 DOI: 10.1021/Acs.Jcim.8B00640  1
2018 Yang M, Simm J, Lam CC, Zakeri P, van Westen GJP, Moreau Y, Saez-Rodriguez J. Linking drug target and pathway activation for effective therapy using multi-task learning. Scientific Reports. 8: 8322. PMID 29844324 DOI: 10.1038/S41598-018-25947-Y  1
2018 Jespers W, Schiedel AC, Heitman LH, Cooke RM, Kleene L, van Westen GJP, Gloriam DE, Müller CE, Sotelo E, Gutiérrez-de-Terán H. Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms. Trends in Pharmacological Sciences. 39: 75-89. PMID 29203139 DOI: 10.1016/J.Tips.2017.11.001  1
2018 Paricharak S, Méndez-Lucio O, Chavan Ravindranath A, Bender A, IJzerman AP, van Westen GJP. Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening Briefings in Bioinformatics. 19: 277-285. PMID 27789427 DOI: 10.1093/bib/bbw105  0.72
2017 Vlot AHC, de Witte WEA, Danhof M, van der Graaf PH, van Westen GJP, de Lange ECM. Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure Activity Modeling. The Aaps Journal. 20: 11. PMID 29204742 DOI: 10.1208/s12248-017-0172-7  1
2017 Tresadern G, Trabanco AA, Pérez-Benito L, Overington JP, van Vlijmen HWT, van Westen GJP. Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling. Journal of Chemical Information and Modeling. PMID 29172488 DOI: 10.1021/acs.jcim.7b00338  1
2017 Donkers JM, Zehnder B, van Westen GJP, Kwakkenbos MJ, IJzerman AP, Oude Elferink RPJ, Beuers U, Urban S, van de Graaf SFJ. Reduced hepatitis B and D viral entry using clinically applied drugs as novel inhibitors of the bile acid transporter NTCP. Scientific Reports. 7: 15307. PMID 29127322 DOI: 10.1038/s41598-017-15338-0  1
2017 Lenselink EB, Ten Dijke N, Bongers B, Papadatos G, van Vlijmen HWT, Kowalczyk W, IJzerman AP, van Westen GJP. Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set. Journal of Cheminformatics. 9: 45. PMID 29086168 DOI: 10.1186/s13321-017-0232-0  1
2017 Booij TH, Bange H, Leonhard WN, Yan K, Fokkelman M, Kunnen SJ, Dauwerse JG, Qin Y, van de Water B, van Westen GJP, Peters DJM, Price LS. High-Throughput Phenotypic Screening of Kinase Inhibitors to Identify Drug Targets for Polycystic Kidney Disease. Slas Discovery. 2472555217716056. PMID 28644734 DOI: 10.1177/2472555217716056  1
2017 Booij TH, Bange H, Leonhard WN, Yan K, Fokkelman M, Kunnen SJ, Dauwerse JG, Qin Y, van de Water B, van Westen GJP, Peters Dorien JM, Price LS. High-Throughput Phenotypic Screening of Kinase Inhibitors to Identify Drug Targets for Polycystic Kidney Disease Slas Discovery. 22: 974-984. PMID 28644734 DOI: 10.1177/2472555217716056  0.08
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  1
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  0.24
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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