Gerard van Westen
Professor Artificial Intelligence & Medicinal Chemistry
- Name
- Prof.dr. G.J.P. van Westen
- Telephone
- +31 71 527 3511
- gerard@lacdr.leidenuniv.nl
- ORCID iD
- 0000-0003-0717-1817
Gerard van Westen is a full professor in the Division of Drug Discovery and Safety at the Leiden Academic Centre for Drug Research. He is a member of the interdisciplinary research programme Society, Artificial Intelligence and Life Sciences (SAILS). His main area of research is leveraging artificial intelligence with diverse and large-scale public data (‘big data’) for precision medicine.
More information about Gerard van Westen
PhD Candidates
Former PhD Candidates
News
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The Nobel Prize in Chemistry went to an AI model (and rightly so) -
Arteriosclerosis and drug discovery: two young researchers win Krijn Rietveld Award for innovative research -
Scouring the brain for causes of psychiatric illnesses -
Gravitation funding for five projects with Leiden researchers -
Oncode Accelerator launched: patients at the centre of innovative cancer drug development -
Gerard van Westen wins KNCV Gold Medal -
Artificial intelligence as the co-pilot for drug discovery -
3 October University: ‘Artificial intelligence is like young people and sex’ -
How Oncode-PACT is bringing new cancer medicines closer with 325 million in Growth Fund money -
Is a cancer pill a matter of time? -
Healthcare and population health: AI research in Leiden, Delft and Rotterdam -
LACDR EMA Lunchtalk -
Medical Delta AI for Computational Life Sciences -
Assessing the safety of chemicals and medicines without laboratory animals -
Gerard van Westen appointed as full Professor of Artificial Intelligence and Medicinal Chemistry -
Brand-new professor Gerard van Westen wants to cross boundaries
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Finding unique drug structures with artificial intelligence and chemistry -
More efficient drug development with the help of computer models -
NWO grant for smart software that searches for new medicines -
Awards for three Leiden Partnership projects with industry sector -
Faculty of Science reinforces collaboration in China -
Screening enormous databases to find a cure for cancer -
Dr. Gerard van Westen receives VENI grant -
Gerard van Westen 2013 Discoverer of the Year
I am a full professor at the Leiden Academic Centre for Drug Research (LACDR), heading the Computational Drug Discovery group, which focusses on computational methods integrated in different parts of the drug discovery process. The group is embedded in the Drug Discovery and Safety division.
The main line of artificial intelligence research is focussed on polypharmacology modeling, characterisation of allosteric modulators, resistance modeling (viral, biological, and agricultural), and innovative treatments for cancer. For this I explore the complementarity of diverse data sources. e.g. the prediction of binding mode (allosterism) using text-mined data, protein, and chemical descriptors.
In addition to these AI projects there is also a structure-based drug discovery component that uses crystal or cryo-EM structures to gain insights into binding modes and molecular dynamics.
My PhD was in the field of of proteochemometric modeling at the LACDR in collaboration with Janssen Pharmaceutica in Beerse, Belgium. Subsequently, I have done a postdoc at the European Molecular Biology Lab - European Bioinformatics Institute (EMBL-EBI) in the ChEMBL group headed by John Overington. After that I was assigned to a bridge postdoc between LACDR and the Leiden Institute of Advanced Computer Science (LIACS). Subsequently I enrolled in a tenure track expanding AI research at LACDR leading p to my current position.
Currently I have authored over 70 peer-reviewed publications, obtained three personal grants, was co-applcant on several two others, and have received several awards (among which 'Discover of the year 2013' of the Leiden University faculty of Science). Please see my personal website (www.gjpvanwesten.nl) for further info, posters, and reprint requests.
Professor Artificial Intelligence & Medicinal Chemistry
- Science
- Leiden Academic Centre for Drug Research
- LACDR/Medicinal Chemistry
- Houvast R.D., Badr N., March T., Muynck L.D.A.N. de, Sier V.Q., Schomann T., Bhairosingh S., Baart V.M., Peeters J.A.H.M., Westen G.J.P. van, Plückthun A., Burggraaf J., Kuppen P.J.K., Vahrmeijer A.L. & Sier C.F.M. (2024), Preclinical evaluation of EpCAM-binding designed ankyrin repeat proteins (DARPins) as targeting moieties for bimodal near-infrared fluorescence and photoacoustic imaging of cancer, European Journal of Nuclear Medicine and Molecular Imaging 51: 2179-2192.
- Gorostiola González M.: Rakers P.R.J., Jespers W., IJzerman A.P. & Heitman L.H. Westen G.J.P. van (2024), Computational characterization of membrane proteins as anticancer targets: current challenges and opportunities, International Journal of Molecular Sciences 25(7): 3698.
- Veggel L. van, Mocking T.A.M., Sijben H.J., Liu R., Gorostiola González M., Dilweg M.A., Royakkers J., Li A., Kumar V., Dong Y.Y., Bullock A., Sauer D.B., Diliën H., Westen G.J.P. van, Schreiber R., Heitman L.H. & Vanmierlo T. (2024), Still in search for an EAAT activator: GT949 does not activate EAAT2, nor EAAT3 in impedance and radioligand uptake assays, ACS Chemical Neuroscience 15(7): 1424-1431.
- Bournez C., RioolM., Boer L. de, Cordfunke R.A., Best L. de, Leeuwen R. van, Drijfhout J.W., Zaat S.A.J. & Westen G.J.P. van (2023), CalcAMP: a new machine learning model for the accurate prediction of antimicrobial activity of peptides, Antibiotics 12(4): 725.
- Luukkonen S.I.M., Meijer E., Tricarico G.A., Hofmans J., Stouten P.F.W., Westen G.J.P. van & Lenselink E.B. (2023), Large-scale modeling of sparse protein kinase activity data, Journal of Chemical Information and Modeling 63(12): 3688-3696.
- Beerkens B.L.H., Snijders I.M., Snoeck J., Liu R., Tool A.T.J., Le Dévédec S.E., Jespers W., Kuijpers T.W., Westen G.J.P. van, Heitman L.H., IJzerman A.P. & Es D. van der (2023), Development of an affinity-based probe to profile endogenous human adenosine A3 receptor expression, Journal of Medicinal Chemistry 66(16): 11399-11413.
- Béquignon O.J.M., Gómez-Tamayo J.C., Lenselink E.B., Wink S., Hiemstra S.W., Lam C.C., Gadaleta D., Roncaglioni A., Norinder U., Water B. van de, Pastor M. & Westen G.J.P. van (2023), Collaborative SAR modeling and prospective in vitro validation of oxidative stress activation in human HepG2 cells, Journal of Chemical Information and Modeling 63(17): 5433-5445.
- Gorostiola González M., Broek R.L. van den, Braun T.G.M., Chatzopoulou Chatzi A., Jespers W., IJzerman A.P., Heitman L.H. & Westen G.J.P. van (2023), 3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors, Journal of Cheminformatics 15(1): 74.
- Mullowney M.W., Duncan K.R., Elsayed S.S., Garg N., Hooft J.J.J. van der, Martin N.I., Meijer D., Terlouw B.R., Biermann F., Blin K., Durairaj J., Gorostiola González M., Helfrich E.J.N., Huber F., Leopold-Messer S., Rajan K., Rond T. de, Santen J.A. van, Sorokina M., Balunas M.J., Beniddir M.A., Bergeijk D.A. van, Carroll L.M., Clark C.M., Clevert D.A., Dejong C.A., Du C., Ferrinho S., Grisoni F., Hofstetter A., Jespers W., Kalinina O.V., Kautsar S.A., Kim H., Leao T.F., Masschelein J., Rees E.R., Reher R., Reker D., Schwaller P., Segler M., Skinnider M.A., Walker A.S., Willighagen E.L., Zdrazil B., Ziemert N., Goss R.J.M., Guyomard P., Volkamer A., Gerwick W.H., Kim H.U., Müller R., Wezel G.P. van, Westen G.J.P. van, Hirsch A.K.H., Linington R.G., Robinson S.L. & Medema M.H. (2023), Artificial intelligence for natural product drug discovery, Nature Reviews Drug Discovery 22: 895-916.
- Gorostiola Gonzalez M., Sijben H.J., Dall' Acqua L., Liu R., IJzerman A.P., Heitman L.H. & Westen G.J.P. van (2023), Molecular insights into disease-associated glutamate transporter (EAAT1 / SLC1A3) variants using in silico and in vitro approaches, Frontiers in Molecular Biosciences 10: 1286673.
- Zwol W. van, Rimbert A., Wolters J.C., Smit M., Bloks V.W., Kloosterhuis N.J., Huijkman N.C.A., Koster M.H., Tharehalli U., Neck S.M. de, Bournez C., Fuh M.M., Kuipers J., Rajan S., Bruin A. de, Ginsberg H.N., Westen G.J.P. van, Hussain M.M., Scheja L., Heeren J., Zimmerman P., Sluis B. van de & Kuivenhoven J.A. (2023), Loss of hepatic SMLR1 causes hepatosteatosis and protects against atherosclerosis due to decreased hepatic VLDL secretion, Hepatology 78(5): 1418-1432.
- Béquignon O.J.M., Bongers B.J., Jespers W., IJzerman A.P., Water B. van de & Westen G.J.P. van (2023), Papyrus: a large-scale curated dataset aimed at bioactivity predictions, Journal of Cheminformatics 15(1): 3.
- Hollander L.S. den, Béquignon O.J.M., Wang X., Wezel K. van, Broekhuis J.D., Gorostiola Gonzalez M., Visser K.E. de, IJzerman A.P., Westen G.J.P. van & Heitman L.H. (2023), Corrigendum to "Impact of cancer-associated mutations in CC chemokine receptor 2 on receptor function and antagonism" [Biochem. Pharmacol. 208 (2023) 115399], Biochemical Pharmacology 209: 115540 (115450).
- Bongers B.J., Sijben H.J., Hartog P.B.R., Tarnovskiy A., IJzerman A.P., Heitman L.H. & Westen G.J.P. van (2023), Proteochemometric modeling identifies chemically diverse norepinephrine transporter inhibitors, Journal of Chemical Information and Modeling 63(6): 1745-1755.
- Luukkonen S.I.M., Maagdenberg H.W. van den, Emmerich M.T.M. & Westen G.J.P. van (2023), Artificial intelligence in multi-objective drug design, Current Opinion in Structural Biology 79: 102537.
- Liu X., Ye K., Vlijmen H. van, IJzerman A.P. & Westen G.J.P. van (2023), DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning, Journal of Cheminformatics 15(1): 24.
- Schoenmaker L., Béquignon O.J.M., Jespers W. & Westen G.J.P. van (2023), UnCorrupt SMILES: a novel approach to de novo design, Journal of Cheminformatics 15(1): 22.
- Sicho M., Luukkonena S., Maagdenberg H.W. van den, Schoenmaker L., Bequignon O.J.M. & Westen G.J.P. van (2023), DrugEx: deep learning models and tools for exploration of drug-like chemical space. [working paper].
- Wang X., Jespers W., Waal J.J. de, Wolff K.A.N., Uden L. van, IJzerman A.P., Westen G.J.P. van & Heitman L.H. (2022), Cancer-related somatic mutations alter adenosine A1 receptor pharmacology: a focus on mutations in the loops and C- terminus, The FASEB Journal 36(6): e22358.
- Wang X., Jespers W., Wolff K.A.N., Buytelaar J., IJzerman A.P., Westen G.J.P. van & Heitman L.H. (2022), Cancer-related somatic mutations in transmembrane helices alter adenosine A1 receptor pharmacology, Molecules 27(12): 3742.
- Gorostiola Gonzalez M., Janssen A.P.A., IJzerman A.P., Heitman L.H. & Westen G.J.P. van (2022), Oncological drug discovery: AI meets structure-based computational research, Drug Discovery Today 27(6): 1661-1670.
- Wall H.E.C. van der, Hassing G.J., Doll R.J., Westen G.J.P. van, Cohen A.F., Selder J.L., Kemme M., Burggraaf J. & Gal P. (2022), Cardiac age detected by machine learning applied to the surface ECG of healthy subjects: creation of a benchmark, Journal of Electrocardiology 72: 49-55.
- Tuerkova A., Bongers B.J., Norinder U., Ungvári O., Székely V., Tarnovskiy A., Szakács G., Özvegy-Laczka C., Westen G.J.P. van & Zdrazil B. (2022), Identifying novel inhibitors for hepatic organic anion transporting polypeptides by machine learning-based virtual screening, Journal of Chemical Information and Modeling 62(24): 6323-6335.
- Hassing G.J., Esdonk M.J. van, Westen G.J.P. van, Cohen A.F., Burggraaf J. & Gal P. (2022), Dose escalations in phase I studies: feasibility of interpreting blinded pharmacodynamic data, British Journal of Clinical Pharmacology 88(12): 5412-5419.
- Liu Q., Stel W. van der, Noord V.E. van der, Leegwater H., Coban B., Elbertse K., Pruijs J.T.M., Béquignon O.J.M., Westen G.J.P. van, Dévédec S.E. le & Danen E.H.J. (2022), Hypoxia triggers TAZ phosphorylation in basal a triple negative breast cancer cells, International Journal of Molecular Sciences 23(17): 10119.
- Feng C.L., Wang X., Jespers W., Liu R., Zamarbide Losada S.D., Gorostiola Gonzalez M., Westen G.J.P. van, Danen E.H.J. & Heitman L.H. (2022), Cancer-associated mutations of the adenosine A2A receptor have diverse influences on ligand binding and receptor functions, Molecules 27(15): 4676.
- Bongers B.J., Gorostiola González M., Wang X., Vlijmen H. van, Jespers W., Gutiérrez-de-Terán H., Ye K., IJzerman A.P., Heitman L.H. & Westen G.J.P. van (2022), Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors, Scientific Reports 12(1): 21534.
- Wall H.E.C. van der Doll R.J., Westen G.J.P. van, Niemeyer-van der Kolk T., Feiss G., Pinckaers H., Doorn M.B.A. van, Nijsten T., Sanders M.G.H., Cohen A.F., Burggraaf J., Rissmann R. & Pardo L.M. (2022), Discriminative machine learning analysis for skin microbiome: observing biomarkers in patients with seborrheic dermatitis, Journal of Artificial Intelligence for Medical Sciences 3(1-2): 1-7.
- Wang X., Westen G.J.P. van, IJzerman A.P. & Heitman L.H. (2022), G protein-coupled receptors and their mutations in cancer: a focus on adenosine receptors. In: Gilchrist A. (Ed.), GPCRs as therapeutic targets: John Wiley & Sons. 631-676.
- Hollander L.S. den, Béquignon O.J.M., Wang X., Wezel K. van, Broekhuis J., Gorostiola González M., Visser K.E. de, IJzerman A.P., Westen G.J.P. van & Heitman L.H. (2022), Impact of cancer-associated mutations in CC chemokine receptor 2 on receptor function and antagonism, Biochemical Pharmacology 208: 115399.
- Martens M., Stierum R., Schymanski E.L., Evelo C.T., Aalizadeh R., Aladjov H., Arturi K., Audouze K., Babica P., Berka K., Bessems J., Blaha L., Bolton E.E., Cases M., Damalas D.Ε., Dave K., Dilger M., Exner T., Geerke D.P., Grafström R., Gray A., Hancock J.M., Hollert H., Jeliazkova N., Jennen D., Jourdan F., Kahlem P., Klanova J., Kleinjans J., Kondic T., Kone B., Lynch I., Maran U., Martinez Cuesta S., Ménager H., Neumann S., Nymark P., Oberacher H., Ramirez N., Remy S., Rocca-Serra P., Salek R.M., Sallach B., Sansone S.A., Sanz F., Sarimveis H., Sarntivijai S., Schulze T., Slobodnik J., Spjuth O., Tedds J., Thomaidis N., Weber R.J.M., Westen G.J.P. van, Wheelock C.E., Williams A.J., Witters H., Zdrazil B., Županič A. & Willighagen E.L. (2021), ELIXIR and toxicology: a community in development, F1000Research 10: 1129.
- Liu X., IJzerman A.P. & Westen G.J.P. van (2021), Computational Approaches for De Novo Drug Design: Past, Present, and Future. In: Cartwright H. (Ed.), Artificial Neural Networks. Methods in Molecular Biology no. 2190. New York, NY, U.S.A.: Humana Press. 139-165.
- Wang X., Westen G.J.P. van, Heitman L.H. & IJzerman A.P. (2021), G protein-coupled receptors expressed and studied in yeast. The adenosine receptor as a prime example, Biochemical Pharmacology 187: 114370.
- Leeuwen T. van, Araman C., Pournara L.P., Kampstra A.S.B., Bakkum T., Marqvorsen M.H.S., Nascimento C.R., Groenewold G.J.M., Wulp W. van der, Camps M.G.M., Janssen G.M.C., Veelen P.A. van, Westen G.J.P. van Janssen A.P.A., Florea B.I., Overkleeft H.S., Ossendorp F.A., Toes R.E.M. & Kasteren S.I. van (2021), Bioorthogonal protein labelling enables the study of antigen processing of citrullinated and carbamylated auto-antigens, RSC Chemical Biology 2(3): 855-862.
- Wang X., Jespers W., Prieto-Díaz R., Majellaro M., IJzerman A.P., Westen G.J.P. van, Sotelo E. & Heitman L.H. (2021), Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition, Scientific Reports 11: 14171.
- Amelia T., Veldhoven J.P.D. van, Falsini M., Liu R., Heitman L.H., Westen G.J.P. van, Segala E., Verdon G., Cheng R.K.Y., Cooke R.M., Es D. van der & IJzerman A.P. (2021), Crystal structure and subsequent ligand design of a nonriboside partial agonist bound to the adenosine A2A receptor, Journal of Medicinal Chemistry 64(7): 3827-3842.
- Tehrani K.H.M.E., Wade N., Mashayekhi V., Brüchle N.C., Jespers W., Voskuil K., Pesce D., Haren. M.J. van, Westen G.J.P. van & Martin N.I. (2021), Novel cephalosporin conjugates display potent and selective inhibition of imipenemase-type metallo-β-lactamases, Journal of Medicinal Chemistry 64(13): 9141-9151.
- Kovacikova K., Gorostiola González M., Jones R., Requera J., Gigante A., Pérez-Pérez M.J., Pürstinger G., Moesslacher J., Langer T., Jeong L.S., Delang L., Neyts J., Snijder E.J., Westen G.J.P. van & Hemert M.J. van (2021), Structural insights into the mechanisms of action of functionally distinct classes of chikungunya virus nonstructural protein 1 inhibitors, Antimicrobial Agents and Chemotherapy 65(7): e02566-20.
- Mohr F., Hurrle T., Burggraaff L., Langer L., Bemelmans M.P., Knab M., Nieger M., Westen G.J.P. van, Heitman L.H. & Bräse S. (2021), Synthesis and SAR evaluation of coumarin derivatives as potent cannabinoid receptor agonists, European Journal of Medicinal Chemistry 220: 113354.
- Gao Y., Haren M.J., Buijs N., Innocent I., Zhang Y., Sartini D., Campagna R., Emanuelli M., Parsons R.B., Jespers W., Gutiérrez-de-Terán H., Westen G.J.P. van & Martin N.I. (2021), Potent inhibition of nicotinamide N-Methyltransferase by alkene-linked bisubstrate mimics bearing electron deficient aromatics, Journal of Medicinal Chemistry 64(17): 12938-12963.
- Jespers W., Heitman L.H., IJzerman A.P., Sotelo E., Westen G.J.P. van, Aqvist J. & Gutiérrez-de-Terán H. (2021), Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations, PLoS Computational Biology 17(11): e1009152.
- Sicho M., Liu X., Svozil D. & Westen G.J.P. van (2021), GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics, Journal of Cheminformatics 13(1): 73.
- Wall H.E.C. van der, Doll R.J., Westen G.J.P. van, Koopmans I., Zuiker R.G., Burggraaf J. & Cohen A.F. (2021), Using machine learning techniques to characterize sleep-deprived driving behavior, Traffic Injury Prevention 22(5): 366-371.
- Liu X., Ye K., Vlijmen H.W.T. van, Emmerich M.T.M., IJzerman A.P. & Westen G.J.P. van (2021), DrugEx v2: de novo design of drug molecules by pareto-based multi-objective reinforcement learning in polypharmacology, Journal of Cheminformatics 13(1): 85.
- Tehrani K.H.M.E., Wade N., Mashayekhi V., Brüchle N., Jespers W., Voskuil K., Pesce D., Haren M.J. van, Westen G.J.P. van & Martin N.I. (2021), Novel Cephalosporin conjugates display potent and selective inhibition of Imipenemase-type Metallo-β-Lactamases, Journal of Medicinal Chemistry 64(13): 9141–9151.
- Béquignon O.J.M., Pawara G., Water B. van de, Cronin M.T.D. & Westen G.J.P. van (2021), Computational approaches for drug-induced liver injury (DILI) prediction: state of the art and challenges. In: Wolkenhauer O. (Ed.), Systems Medicine no. 2: Elsevier. 308-329.
- Martens M., Stierum R., Schymanski E.L., Evelo C.T., Aalizadeh R., Aladjov H., Arturi K., Audouze K., Babica P., Berka K., Bessems J., Blaha L., Bolton E.E., Cases M., Damalas D.Ε., Dave K., Dilger M., Exner T., Geerke Daan P., Grafström R., Gray A., Hancock J.M., Hollert H., Jeliazkova N., Jennen D., Jourdan F., Kahlem P., Klanova J., Kleinjans J., Kondic T., Kone B., Lynch I., Maran U., Martinez Cuesta S., Ménager H., Neumann S., Nymark P., Oberacher H., Ramirez N., Remy S., Rocca-Serra P., Salek R.M., Sallach B., Sansone S.A., Sanz F., Sarimveis H., Sarntivijai S., Schulze T., Slobodnik J., Spjuth O., Tedds J., Thomaidis N., Weber R.J.M., Westen G.J.P. van, Wheelock C.E., Williams A.J., Witters H., Zdrazil B., Županič A. & Willighagen E.L. (2021), ELIXIR and toxicology: a community in development, F1000Research 10: 1129.
- Booij T.H., Leonhard W.N., Bange H., Yan K., Fokkelman M., Plugge A.J., Veraar K.A.M., Dauwerse J.G., Westen G.J.P. van, Water B. van de, Price L.S. & Peters D.J.M. (2020), In vitro 3D phenotypic drug screen identifies celastrol as an effective in vivo inhibitor of polycystic kidney disease, Journal of Molecular Cell Biology 12(8): 644-653.
- Malas T.B., Leonhard W.N., Bange H., Granchi Z., Hettne K.M., Westen G.J.P. van, Price L.S., Hoen P.A.C. 't & Peters D.J.M. (2020), Prioritization of novel ADPKD drug candidates from disease-stage specific gene expression profiles, EBioMedicine 51: 102585.
- Škuta C., Cortés-Ciriano I., Dehaen W., Kříž P., Westen P.J.G. van, Tetko V.I., Bender A. & Svozil D. (2020), QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping, Journal of Cheminformatics 12: 39.
- Burggraaff L., Vlijmen H.W.T. van., IJzerman A.P. & Westen G.J.P. van (2020), Quantitative prediction of selectivity between the A1 and A2A adenosine receptors, Journal of Cheminformatics 12: 33.
- Qin T., Prins S., Groeneveld J.G., Westen G.J.P. van, Vries E.H. de, Wong C.Y., Bischoff L.J.M. & Lange E.C.M. de (2020), 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(9): 3158.
- Wel T. van der Hilhorst R Dulk H. den Hooven T. van den Prins N.M. Wijnakker J.A.P.M. Florea B.I. Lenselink E.B. Westen G.J.P. van Ruijtenbeek R. Overkleeft H.S. Kaptein A. Barf T. Stelt M. van der (2020), Chemical genetics strategy to profile kinase target engagement reveals role of FES in neutrophil phagocytosis, Nature Communications 11(1): 3216.
- Zhou J., Mock E.D., Al Ayed K., Di X., Kantae V., Burggraaff L., Stevens A.F., Martella A., Mohr F., Jiang M., Wel T. van der, Wendel T.J., Ofman T.P., Tran Y., Koster N. de, Westen G.J.P. van, Hankemeier T. & Stelt M. van der (2020), Structure-Activity Relationship Studies of α-Ketoamides as Inhibitors of the Phospholipase A and Acyltransferase Enzyme Family, Journal of Medicinal Chemistry 63(17): 9340-9359.
- Wang X. Jespers W. Bongers B.J. Habben Jansen M.C.C. Stangenberger C.M. Dilweg M.A. Gutiérrez-de-Terán H. IJzerman A.P. Heitman L.H. Westen G.J.P. van (2020), Characterization of cancer-related somatic mutations in the adenosine A2B receptor, European Journal of Pharmacology 880: 173126.
- 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 A.C., Onstein S., Redinger G., Reil D., Sedlyarov V., Wolf G., Crawford M., Everley R., Hepworth D., Liu S., Noell S., Piotrowski M., Stanton R., Zhang H., Corallino S., Faedo A., Insidioso M., Maresca G., Redaelli L., Sassone F., Scarabottolo L., Stucchi M., Tarroni P., Tremolada S., Batoulis H., Becker A., Bender E., Chang Y.N., Ehrmann A., Müller-Fahrnow A., Pütter V., Zindel D., Hamilton B., Lenter M., Santacruz D., Viollet C., Whitehurst C., Johnsson K., Leippe P., Baumgarten B., Chang L., Ibig Y., Pfeifer M., Reinhardt J., Schönbett J., Selzer P., Seuwen K., Bettembourg C., Biton B., Czech J., de Foucauld H., Didier M., Licher T., Mikol V., Pommereau A., Puech F., Yaligara V., Edwards A., Bongers B.J., Heitman L.H., Ijzerman A.P., Sijben H.J., Westen G.J.P. van, Grixti J., Kell D.B., Mughal F., Swainston N., Wright-Muelas M., Bohstedt T., Burgess-Brown N., Carpenter L., Dürr K., Hansen J., Scacioc A., Banci G., Colas C., Digles D., Ecker G., Füzi B., Gamsjäger V., Grandits M., Martini R., Troger F., Altermatt P., Doucerain C., Dürrenberger F., Manolova V., Steck A.L., Sundström H., Wilhelm M. & Steppan C.M. (2020), The RESOLUTE consortium: unlocking SLC transporters for drug discovery, Nature Reviews Drug Discovery 19(7): 429-430.
- Burggraaff L. Lenselink E.B. Jespers W. Engelen J. van Bongers B.J. Gorostiola Gonzalez M. Liu R. Hoos H.H. Vlijmen H. van IJzerman A.P. Westen G.J.P. van (2020), Successive statistical and structure-based modeling to identify chemically novel kinase inhibitors, Journal of Chemical Information and Modeling 60(9): 4283-4295.
- Burggraaff L., Veen A. van, Lam C.C., Vlijmen H.W.T., IJzerman A.P. & Westen G.J.P. van (2020), Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs, Journal of Chemical Information and Modeling 60(10): 4664-4672.
- Fienieg B., Hassing G.J., Wall H.E.C. van der, Westen G.J.P. van, Kemme M.J.B., Adiyaman A., Elvan A., Burggraaf J. & Gal P. (2020), The association between body temperature and electrocardiographic parameters in normothermic healthy volunteers, Pace Pacing and Clinical Electrophysiology 44(1): 44-53.
- Wall H.E.C. van der, Doll R.J., Westen G.J.P. van der, Koopmans I., Zuiker R.G., Burggraaf J. & Cohen A.F. (2020), The use of machine learning improves the assessment of drug-induced driving behaviour, Accident Analysis & Prevention 148: 105822.
- Wall H.E.C. van der, Gal P., Kemme M.J.B., Westen G.J.P. van & Burggraaf J. (2019), Number of ECG Replicates Influences the Estimated QT Prolonging Effect of a Drug, Journal of Cardiovascular Pharmacology 73(4): 257-264.
- Burggraaff L., Oranje P., Gouka R., Pijl P. van der, Geldof M., Vlijmen H.W.T. van, IJzerman A.P. & Westen G.J.P. van (2019), Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling, Journal of Cheminformatics 11: 15.
- Sydow D., Burggraaff L., Szengel A., Vlijmen H. van, IJzerman A.P., Westen G.J.P. van & Volkamer A. (2019), Advances and Challenges in Computational Target Prediction, Journal of Chemical Information and Modeling 59(5): 1728-1742.
- He J., McLaughlin R.P., Noord V.E. van der, Foekens J.A., Martens J.W.M., Westen G.J.P. van, Zhang Y. & Water B. van de (2019), Multi-targeted kinase inhibition alleviates mTOR inhibitor resistance in triple-negative breast cancer, Breast Cancer Research and Treatment 178(2): 263-274.
- Menden M.P., Wang D., Mason M.J., Szalai B., Bulusu K.C., Guan Y., Yu T., Kang J., Jeon M., Wolfinger R., Nguyen T., Zaslavskiy M., Jang I.S., Ghazoui Z., Ahsen M.E., Vogel R., Neto E.C., Norman T., Tang E.K.Y., Garnett M.J., Di Veroli G.Y., Fawell S., Stolovitzky G., Guinney J., Dry J.R., Saez-Rodriguez J. & Westen G.J.P. van (2019), Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen, Nature Communications 10: 2674.
- Liu X., Ye K., Vlijmen H.W.T. van, IJzerman A.P. & Westen G.J.P. van (2019), An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor, Journal of Cheminformatics 11: 35.
- Janssen A.P.A., Hengst J.M.A. van, Béquignon O.J.M., Deng H., Westen G.J.P. van & Stelt M. van der (2019), Structure Kinetics Relationships and Molecular Dynamics Show Crucial Role for Heterocycle Leaving Group in Irreversible Diacylglycerol Lipase Inhibitors, Journal of Medicinal Chemistry 62(17): 7910-7922.
- Oranje P., Gouka R., Burggraaff L., Vermeer M., Chalet C., Duchateau G., Pijl P. van der, Geldof M., Roo N. de, Clauwaert F., Vanpaeschen T., Nicolai J., Bruyn T. de, Annaert P., IJzerman A.P. & Westen G.J.P. van (2019), Novel natural and synthetic inhibitors of solute carriers SGLT1 and SGLT2, Pharmacology Research and Perspectives 7(4): e00504.
- Hassing G.J., Wall H.E.C. van der, Westen G.J.P. van, Kemme M.J.B., Adiyaman A., Elvan A., Burggraaf J. & Gal P. (2019), Blood pressure-related electrocardiographic findings in healthy young individuals, Blood Pressure 29(22): 113-122.
- Hassing G.J., Wall H.E.C. van der, Westen G.J.P. van, Kemme M.J.B., Adiyaman A., Elvan A., Burggraaff J. & Gal P. (2019), Body mass index related electrocardiographic findings in healthy young individuals with a normal body mass index, Netherlands Heart Journal 27(10): 506-512.
- Koenders S.T.A., Wijaya L.S., Erkelens M.N., Bakker A.T., Noord V.E. van der, Rooden E.J. van, Burggraaff L., Putter P.C., Botter E., Wals K., Elst H. van den, Dulk H. den, Florea B.I., Water B. van de, Westen G.J.P. van, Mebius R.E., Overkleeft H.S., Le Dévédec S.E. & Stelt M. van der (2019), Development of a Retinal-Based Probe for the Profiling of Retinaldehyde Dehydrogenases in Cancer Cells, ACS Central Science 5(12): 1965-1974.
- Hameed D.S., Sapmaz A., Burggraaff L., Amore A., Slingerland C.J., Westen G.J.P. van & Ovaa H. (2019), Development of Ubiquitin-Based Probe for Metalloprotease Deubiquitinases, Angewandte Chemie (International Edition) 58(41): 14477-14482.
- Ruano‑Ordás D., Burggraaff L., Liu R., Horst C. van der, Heitman L.H., Emmerich M.T.M., Mendez J.R., Yevseyeva I. & Westen G.J.P. van (2019), A multiple classifier system identifies novel cannabinoid CB2 receptor ligands, Journal of Cheminformatics 11: 66.
- Miggiels P., Wouters B., Westen G.J.P van, Dubbelman A.-C. & Hankemeier T. (2019), Novel technologies for metabolomics: More for less, Trends in Analytical Chemistry 120: 115323.
- Janssen A.P.A., Grimm S.H., Wijdeven R.H.M., Lenselink E.B., Neefjes J.J.C., Boeckel C.A.A. van, Westen G.J.P. van & Stelt M. van der (2019), Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome-Inhibitor Interaction Landscapes, Journal of Chemical Information and Modeling 59(3): 1221-1229.
- Bongers B.J., IJzerman A.P. & Westen G.J.P. (2019), Proteochemometrics – recent developments in bioactivity and selectivity modeling, Drug Discovery Today: Technologies 32-33: 89-98.
- Zhou J., Mock E.D., Martella A., Kantae V., Di X., Burggraaff L., Baggelaar M.P., Al-Ayed K., Bakker A., Florea B.I., Grimm S.H., Dulk H. den, Li C.T., Mulder L., Overkleeft H.S., Westen G.J.P. van, Hankemeier T. & Stelt M. van der (2019), Activity-based protein profiling identifies α-ketoamides as inhibitors for Phospholipase A2 Group XVI, ACS Chemical Biology 14(2): 164-169.
- Grimm S.H., Gagestein B., Keijzer J.F., Liu N., Wijdeven R.H., Lenselink E.B., Tuin A.W., Nieuwendijk A.M.C.H. van den, Westen G.J.P. van, Boeckel C.A.A. van, Overkleeft H.S., Neefjes J. & Stelt M. van der (2019), Comprehensive structure-activity-relationship of azaindoles as highly potent FLT3 inhibitors, Bioorganic & Medicinal Chemistry 27(5): 692-699.
- Pastor M., Westen G.J.P., Gomez-Tamayo J.C., Lenselink B.E., Lam C.-C., Water B. van de, Norinder U., Manganelli S., Gadaleta D. & Roncaglioni A. (2018), Development and validation of computational models for predicting oxidative stress responses using comprehensive series of drug-like compounds, Toxicology Letters 295(Supplement 1): S62-S63.
- Paricharak S.A., Méndez-Lucio O., Chavan Ravindranath A., Bender A., IJzerman A.P. & Westen G.J. van (2018), Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening, Briefings in Bioinformatics 19(2): 277-285.
- Jespers W., Schiedel A.C., Heitman L.H., Cooke R.M., Kleene L., Westen G.J.P. van, Gloriam D.E., Müller C.E., Sotelo E. & Gutiérrez-de-Terán H. (2018), Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms, Trends in Pharmacological Sciences 39(1): 75-89.
- Yang M., Simm J., Lam C.C., Zakeri P., Westen G.J.P. van, Moreau Y. & Saez-Rodriguez J. (2018), Linking drug target and pathway activation for effective therapy using multi-task learning, Scientific Reports 8(1): 8322.
- Booij T.H., Bange H., Leonhard W.N., Yan K., Fokkelman M., Kunnen S.J., Dauwerse J.G., Qin Y., Water B. van de, Westen G.J.P. van, Peters D.J.M. & Price L.S. (2017), High-Throughput Phenotypic Screening of Kinase Inhibitors to Identify Drug Targets for Polycystic Kidney Disease, Slas Discovery 22(8): 974-984.
- Donkers J.M., Zehnder B., Westen G.J.P. van, Kwakkenbos M.J., IJzerman A.P., Oude Elferink R.P.J., Beuers U., Urban S. & Graaf S.F.J. van de (2017), Reduced hepatitis B and D viral entry using clinically applied drugs as novel inhibitors of the bile acid transporter NTCP, Scientific Reports 7: 15307.
- Vlot A.H.C., Witte W.E.A. de, Danhof M., Graaf P.H. van der, Westen G.J.P. van & Lange E.C.M. de (2017), Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure Activity Modeling, AAPS Journal 20(1): 11.
- Lenselink E.B., Dijke N. ten, Bongers B.J., Papadatos G., Vlijmen H. van, Kowalczyk W.J., IJzerman A.P. & Westen G.J.P. van (2017), Beyond the Hype: Deep Neural Networks Outperform Established Methods Using A ChEMBL Bioactivity Benchmark Set, Journal of Cheminformatics 9(1): 45.
- Tresadern G., Trabanco A.A., Pérez-Benito L., Overington J.P., Vlijmen H. van & Westen G.J.P. van (2017), Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling, Journal of Chemical Information and Modeling 57(12): 2976-2985.
- Cortés-Ciriano I., Westen G.J.P. van, Bouvier B., Nilges M., Overington J.P., Bender A. & Malliavin T.E. (2016), Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel, Bioinformatics 32(1): 85-95.
- Lenselink E.B., Jespers W., Vlijmen H.W.T. van, IJzerman A.P. & Westen G.J.P. van (2016), Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening, Journal of Chemical Information and Modeling 56(10): 2053-2060.
- Christmann-Franck S., Westen G.J.P. van, Papadatos G., Escudie F.B., Roberts A., Overington J.P. & Domine D. (2016), 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 56(9): 1654-1675.
- Hebels D.G., Rasche A., Herwig R., Westen G.J. van, Jennen D.G. & Kleinjans J.C. (2016), A Systems Biology Approach for Identifying Hepatotoxicant Groups Based on Similarity in Mechanisms of Action and Chemical Structure. In: Benfenati E. (Ed.), In Silico Methods for Predicting Drug Toxicity. Methods in Molecular Biology no. 1425. New York, NY: Humana Press. 339-359.
- Cortes-Ciriano I., Westen G.J.P. van, Murrell D.S., Lenselink E.B., Bender A. & Malliavin T.E. (2015), Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling, BMC Bioinformatics 16(3): A4.
- Gaulton A., Kale N., Westen G.J.P. van, Bellis L.J., Bento A.P., Davies M., Hersey A., Papadatos G., Forster M., Wege P. & Overington J.P. (2015), A large-scale crop protection bioassay data set, Scientific Data 2: 150032.
- Mugumbate G., Abrahams K., Cox J.A.G., Papadatos G., Westen G.J.P. van, Lelievre J., Calus S.T., Loman N., Ballel L., Barros D., Overington J.P. & Besra G.S. (2015), Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation, PLoS ONE 10(3): e0121492.
- Li P., Rial D., Canas P.M., Yoo J.-H., Li W., Zhou X., Wang Y., Westen G.J.P. van, Payen M.-P., Augusto E., Gonçalves N., Tomé A.R., Li Z., Wu Z., Hou X., Zhou Y., IJzerman A.P., Boyden E.S., Cunha R.A., Qu J. & Chen J.-.F. (2015), Optogenetic activation of intracellular adenosine A2A receptor signaling in the hippocampus is sufficient to trigger CREB phosphorylation and impair memory, Molecular Psychiatry 20: 1339–1349.
- Cortes-Ciriano I., Murrell D.S., Westen G.J.P. van, Bender A. & Malliavin T.E. (2015), Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling, Journal of Cheminformatics 7: 1.
- Murrell D.S., Cortes-Ciriano I., Westen G.J.P. van, Stott I.P., Bender A., Malliavin T.E. & Glen R.C. (2015), Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules, Journal of Cheminformatics 7: 45.
- Peeters Miriam C., Li Qilan, Elands Rachel, Van Westen Gerard J.P., Lenselink Eelke B., Mueller Christa E. & IJzerman Adriaan P. (2014), Domains for activation and inactivation in G protein-coupled receptors - A mutational analysis of constitutive activity of the adenosine A(2B) receptor, Biochemical Pharmacology 92(2): 348-357.
- Ain Qurrat U., Mendez-Lucio Oscar, Ciriano Isidro Cortes, Malliavin Therese, Van Westen Gerard J.P. & Bender Andreas (2014), Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features, Integrative Biology 6(11): 1023-1033.
- Cortes-Ciriano I., Westen G.J.P. van, Lenselink E.B., Murrel D.S., Bender A. & Malliavin T.E. (2014), Proteochemometric modeling in a Bayesian framework, Journal of Cheminformatics 6: 35.
- Westen G.J.P. van, Bender A. & Overington J.P. (2014), Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling, Journal of Chemical Biology 7(4): 119-123.
- Bansal M., Yang J., Karan C ., Menden M.P., Costello J.C., Tang H., Xiao G., Li Y., Allen J., Zhong R., Chen B., Kim M., Wang T., Heiser L.M., Realubit R., Mattioli M., Alvarez M.J., Shen Y., Westen G.J.P. van., IJzerman A.P., Lenselink E.B., Vlijmen H.W.T. van, Wegner J.K., Gallahan D., Singer D., Saez-Rodriguezc J., Xie Y., Stolovitzky G. & Califano A. (2014), A community computational challenge to predict the activity of pairs of compounds, Nature Biotechnology 32: 1213–1222.
- Cortes-Ciriano I., Ul Ain Q., Subramanian V., Lenselink E.B., Mendez-Lucio O., IJzerman A.P., Wohlfahrt G., Prusis P., Malliavin T.E., Westen G.J.P. van & Bender A. (2014), Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects, MedChemComm 6(1): 24-50.
- Lebedev A.V., Westman E., Westen G.J.P., Van Kramberger M.G., Lundervold A., Aarsland D., Soininen H., Kłoszewska I., Mecocci P., Tsolaki M., Vellas B., Lovestone S. & Simmons A . (2014), Random Forest ensembles for detection and prediction of Alzheimer's Disease with a good between-cohort robustness, NeuroImage: Clinical 6: 115-125.
- Costello J.C., Heiser L.M., Georgii E., Gönen M., Menden M.P., Wang N.J., Bansal M., Ammad-ud-din M., Hintsanen P., Khan S.A., Mpindi J-P., Kallioniemi O., Honkela A., Aittokallio T., Wennerberg K., Westen G.J.P van, Lenselink E.B., IJzerman A.P., Vlijmen H.W.T. van, Collins J.J., Gallahan D., Singer D., Saez-Rodriguez J., Kaski S., Gray J.W. & Stolovitzky G. (2014), A community effort to assess and improve drug sensitivity prediction algorithms, Nature Biotechnology 32: 1202–1212.
- Westen G.J.P. van, Gaulton A. & Overington J.P. (2014), Chemical, target, and bioactive properties of allosteric modulation, PLoS Computational Biology 10(4): e1003559.
- Kufareva I., Katritch V., Stevens R.C., Abagyan R. & et al (2014), Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges, Structure 22(8): 1120–1139.
- Papadatos G., Westen G.J.P van, Croset S., Santos S., Trubian S. & Overington J.P. (2014), A document classifier for medicinal chemistry publications trained on the ChEMBL corpus, Journal of Cheminformatics 6: 40.
- Davies M., Nowotka M., Papadatos G., Atkinson F., Westen G.J.P. van., Dedman N., Ochoa R. & Overington J.P. (2014), MyChEMBL: A Virtual Platform for Distributing Cheminformatics Tools and Open Data, Challenges 5(2): 334-337.
- Westen G.J.P. van & Overington J.P. (2013), A ligand's-eye view of protein similarity, Nature Methods 10(2): 116-117.
- Westen G.J.P. van, Swier R.F., Wegner J.K., IJzerman A.P., Vlijmen H. van & Bender A. (2013), Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets, Journal of Cheminformatics 5: 41.
- De Bruyn Tom, Van Westen Gerard J.P., IJzerman Adriaan P., Stieger Bruno, De Witte Peter, Augustijns Patrick F. & Annaert Pieter P. (2013), Structure-Based Identification of OATP1B1/3 Inhibitors, Molecular Pharmacology 83(6): 1257-1267.
- Westen G.J.P. van (8 January 2013), Déjà Vu - Réjà Vu : on knowledge-based approaches linking ligand and target information to bioactivity (Dissertatie. Leiden/Amsterdam Center for Drug Research (LACDR), Faculty of Science, Leiden University). Supervisor(s) and Co-supervisor(s): IJzerman A.P. & Vlijmen H.W.T. van, Bender A.
- Westen G.J.P. van, Hendriks A., Wegner J.K., IJzerman A.P., Vlijmen H.W.T. van & Bender A. (2013), Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram, PLoS Computational Biology 9(2): e1002899.
- Van Westen Gerard J.P., Van den Hoven Olaf O., Van der Pijl Rianne, Mulder-Krieger Thea, De Vries Henk, Wegner Jorg K., Ijzerman Adriaan P., Van Vlijmen Herman W.T. & Bender Andreas (2012), Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data, Journal of Medicinal Chemistry 55(16): 7010-7020.
- Peeters M.C., Li Q., Westen G.J.P. van & IJzerman A.P. (2012), 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(1): 23-38.
- Lane J. Robert, Herenbrink Carmen Klein, Van Westen Gerard J.P., Spoorendonk Jelle A., Hoffmann Carsten & IJzerman Adriaan P. (2012), 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(3): 475-487.
- Peeters M.C., Van Westen G.J.P., Li Q. & IJzerman A.P. (2011), Importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activation, Trends in Pharmacological Sciences 32(1): 35-42.
- Van der Horst E., Peironcely J.E., Van Westen G.J.P., Van den Hoven O.O., Galloway W.R.J.D., Spring D.R., Wegner J.K., Van Vlijmen H.W.T., IJzerman A.P., Overington J.P. & Bender A. (2011), Chemogenomics Approaches for Receptor Deorphanization and Extensions of the Chemogenomics Concept to Phenotypic Space, Current Topics in Medicinal Chemistry 11(15): 1964-1977.
- Peeters M.C., Van Westen G.J., Guo D., Wisse L.E., Muller C.E., Beukers M.W. & IJzerman A.P. (2011), GPCR structure and activation: an essential role for the first extracellular loop in activating the adenosine A2B receptor, The FASEB Journal 25(2): 632-643.
- Van Westen G.J.P., Wegner J.K., IJzerman A.P., Van Vlijmen H.W.T. & Bender A. (2011), Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets, MedChemComm 2(1): 16-30.
- Westen G.J.P. van, Wegner J.K., Geluykens P., Kwanten L., Vereycken I., Peeters A., IJzerman A.P., Vlijmen H. van & Bender A. (2011), Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development, PLoS ONE 6(11): e27518.
- Doddareddy M.R., Westen G.J.P. van, Horst Eelke van der, Peironcely Julio E., Corthals Frans, IJzerman A.P., Emmerich Michael T.M., Jenkins Jeremy L. & Bender Andreas (2010), Chemogenomics: Looking at biology through the lens of chemistry, Statistical Analysis and Data Mining 2(3): 149-160.
- Van Westen G.J.P., Wegner J.K., Bender A., IJzerman A.P. & Van Vlijmen H.W.T. (2010), Mining protein dynamics from sets of crystal structures using "consensus structures", Protein Science 19(4): 742-752.
- Doddareddy M.R., Westen G.J.P. van, Horst E. van der, Peironcely J., Corthals F., IJzerman A.P., Emmerich M.T.M., Jenkins J.L. & Bender A. (2009), Chemogenomics: Looking at biology through the lens of chemistry, Statistical Analysis and Data Mining 2(3): 149-160.
- Scientific Advisory Board Member
- Guest Editor
- Organizing committee member
- Data mining and analytics consultancy