Publications

62 Prioritization of novel ADPKD drug candidates from disease-stage specific gene expression profiles

ACS Central Science (2019), 5, (12), , https://pubs.acs.org/doi/10.1021/acscentsci.9b01022

Tareq B. Malas, Wouter N. Leonhard, Hester Bange, Zoraide Granchi, Kristina M. Hettne, Gerard J.P. Van Westen, Leo S. Price,

Peter A.C. 't Hoen, and Dorien J.M. Peters

61 Development of a Retinal-Based Probe for the Profiling of Retinaldehyde Dehydrogenases in Cancer Cells

EBioMedicine (2020), 51, , https://doi.org/10.1016/j.ebiom.2019.11.046

Sebastiaan T. A. Koenders, Lukas S. Wijaya, Martje N. Erkelens, Alexander T. Bakker, Vera E. van der Noord, Eva J. van Rooden,

Lindsey Burggraaff, Pasquale C. PutterElse Botter, Kim Wals, Hans van den Elst, Hans den Dulk, Bogdan I. Florea, Bob van de Water,

Gerard J. P. van Westen, Reina E. Mebius, Herman S. Overkleeft, Sylvia E. Le Dévédec, and Mario van der Stelt

60 A multiple classifier system identifies novel cannabinoid CB2 receptor ligands

Journal of Cheminformatics (2019), 11, (66), , https://doi.org/10.1186/s13321-019-0389-9

David Ruano-Ordás, Lindsey Burggraaff, Rongfang Liu, Cas van der Horst, Laura H. Heitman, Michael T. M. Emmerich, Jose R. Mendez, Iryna Yevseyeva, and Gerard J. P. van Westen

59 Number of ECG Replicates and QT Correction Formula Influences the Estimated QT Prolonging Effect of a Drug

Journal of Cardiovascular Pharmacology (2019), 73, (4), 257-264-7922 , https://doi.org/10.1097/FJC.0000000000000657

Hein Evert van der Wall, Pim Gal, Michiel J. Kemme, G.J.P. van Westen, and J. Burggraaf

58 Structure Kinetics Relationships and Molecular Dynamics Show Crucial Role for Heterocycle Leaving Group in Irreversible Diacylglycerol Lipase Inhibitors

Journal of Medicinal Chemistry (2019), 62, (17), 7910-7922 , https://doi.org/10.1021/acs.jmedchem.9b00686

Antonius P.A. Janssen, Jacob M.A. van Hengst, Olivier J.M. Béquignon, Hui Deng, Gerard J.P. van Westen , and Mario van der Stelt

57 Development of Ubiquitin-Based Probe for Metalloprotease Deubiquitinases

Angewandte Chemie International Edition (2019), 58, (41), 14477-14482 , https://doi.org/10.1002/anie.201906790

Dharjath S. Hameed, Aysegul Sapmaz, Lindsey Burggraaff, Alessia Amore, Cornelis J. Slingerland, Gerard J. P. van Westen, and Huib Ovaa

56 Multi-targeted kinase inhibition alleviates mTOR inhibitor resistance in triple-negative breast cancer

Breast Cancer Research and Treatment (2019), 178,(2), 263–274 , https://doi.org/10.1007/s10549-019-05380-z

Jichao He, Ronan P. McLaughlin, Vera van der Noord, John A. Foekens, John W. M. Martens, Gerard JP van Westen, Yinghui Zhang,

and Bob van de Water

55 Community assessment to advance computational prediction of cancer drug combinations in a

pharmacogenomic screen

Nature Communications (2019), 10, 2674 , https://doi.org/10.1038/s41467-019-09799-2

Michael P. Menden, Dennis Wang, Mike J. Mason, Bence Szalai, Krishna C. Bulusu, Yuanfang Guan, Thomas Yu, Jaewoo Kang, Minji Jeon, Russ Wolfinger, Tin Nguyen, Mikhail Zaslavskiy, AstraZeneca-Sanger Drug Combination DREAM Consortium, Gerard JP van Westen , In Sock Jang, Zara Ghazoui, Mehmet Eren Ahsen, Robert Vogel, Elias Chaibub Neto, Thea Norman, Eric K. Y. Tang, Mathew J. Garnett, Giovanni Y. Di Veroli, Stephen Fawell, Gustavo Stolovitzky, Justin Guinney, Jonathan R. Dry, and Julio Saez-Rodriguez

54 Novel natural and synthetic inhibitors of solute carriers SGLT1 and SGLT2

Pharmacology research and perspectives (2019), 7, (4), e00504, https://doi.org/10.1002/prp2.504

Paul Oranje, Robin Gouka, Lindsey Burggraaff, Mario Vermeer, Clément Chalet, Guus Duchateau, Pieter van der Pijl, Marian Geldof,

Niels de Roo, Fenja Clauwaert, Toon Vanpaeschen, Johan Nicolaï, Tom de Bruyn, Pieter Annaert, Adriaan P. IJzerman,

and Gerard J. P. van Westen

53 An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor

Journal of Cheminformatics (2019), 11, 35, https://doi.org/10.1186/s13321-019-0355-6

Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, and Gerard J. P. van Westen

52 Body mass index related electrocardiographic findings in healthy young individuals with a normal body mass index

Netherlands Heart Journal (2019), 27,(10), 506–512, https://doi.org/10.1007/s12471-019-1282-x

G. J. Hassing, H. E. C. van der Wall, G. J. P. van Westen, M. J. B. Kemme, A. Adiyaman, A. Elvan, J. Burggraaf, P. Gal

51 In vitro 3d phenotypic drug screen identifies celastrol as an effective in vivo inhibitor of polycystic kidney disease

Journal of Molecular Cell Biology (2019), mjz029, https://doi.org/10.1093/jmcb/mjz029

Tijmen H. Booij, Wouter N. Leonhard, Hester Bange, Kuan Yan, Michiel Fokkelman, Anna J. Plugge, Kimberley A.M/ Veraar,

Johannes G. Dauwerse, Gerard J.P. van Westen, Bob van de Water, Leo S. Price, and Dorien J. M. Peters

50 Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling

Journal of Chemical Information and Modeling (2019), 11, (15), https://doi.org/10.1186/s13321-019-0337-8

Lindsey Burggraaff, Paul Oranje, Robin Gouka, Pieter van der Pijl, Marian Geldof, Herman W. T. van Vlijmen, Adriaan P. IJzerman,

and Gerard J.P. van Westen

49 Advances and Challenges in Computational Target Prediction

Journal of Chemical Information and Modeling (2019), 59, (5), 1728-1742, https://doi.org/10.1021/acs.jcim.8b00832

Dominique Sydow , Lindsey Burggraaff , Angelika Szengel, Herman W. T. van Vlijmen , Adriaan P. IJzerman ,

Gerard J. P. van Westen , and Andrea Volkamer

48 Number of ECG Replicates and QT Correction Formula Influences the Estimated QT Prolonging Effect of a Drug

Journal of Cardiovascular Pharmacology (2019), 73 (4), 257–264 https://doi.org/10.1097/FJC.0000000000000657

Hein Evert Christiaan van der Wall, Pim Gal, Michiel J. B. Kemme, Gerard.J.P. van Westen, and Koos Burggraaf

47 Comprehensive structure-activity-relationship of azaindoles as highly potent FLT3 inhibitors

Bioorganic & Medicinal Chemistry (2019), 27 (5), 692-699, https://doi.org/10.1016/j.bmc.2019.01.006

Sebastian H. Grimm, Berend Gagestein, Jordi F. Keijzer, Nora Liu, Ruud H. Wijdeven, Eelke B. Lenselink, Adriaan W. Tuind, Adrianus M.C.H.van den Nieuwendijk, Gerard J.P.van Westen, Constant A.A.van Boeckel, Herman S. Overkleeft, Jacques Neefjes, Mario van der Stelt

46 Activity-Based Protein Profiling Identifies α-Ketoamides as Inhibitors for Phospholipase A2 Group XVI

ACS Chemical Biology (2019), 14 (2), https://doi.org/10.1021/acschembio.8b00969

Juan Zhou, Elliot D. Mock, Andrea Martella, Vasudev Kantae, Xinyu Di, Lindsey Burggraaff, Marc P. Baggelaar, Karol Al-Ayed, Alexander Bakker, Bogdan I. Florea, Sebastian H. Grimm, Hans den Dulk, Chun T. Li, Laura Mulder, Herman S. Overkleeft, Thomas Hankemeier, Gerard J. P. van Westen, and Mario van der Stelt

45 Novel technologies for metabolomics: More for less

Trends in Analytical Chemistry (2019), 120, https://doi.org/10.1016/j.trac.2018.11.021

Paul Miggiels, Bert Wouters, Gerard J.P.van Westen, Anne-Charlotte Dubbelman ,Thomas Hankemeier

44 Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome–Inhibitor Interaction Landscapes

JCIM (2019), 53 (9), https://doi.org/10.1021/acs.jcim.8b00640

Antonius P. A. Janssen, Sebastian H. Grimm, Ruud H. M. Wijdeven, Eelke B. Lenselink, Jacques Neefjes, Constant A. A. van Boeckel,

Gerard J. P. van Westen, and Mario van der Stelt

43 Linking drug target and pathway activation for effective therapy using multi-task learning

Scientific Reports (2018), 8322, https://doi.org/10.1038/s41598-018-25947-y

Mi Yang, Jaak Simm, Chi Chung Lam, Pooya Zakeri, Gerard J. P. van Westen, Yves Moreau and Julio Saez-Rodriguez

42 Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling

J. Chem. Inf. Model. (2018), In Press, https://doi.org/10.1021/acs.jcim.7b00338

Gary Tresadern, Andres A. Trabanco , Laura Pérez-Benito, John P. Overington, Herman W. T. van Vlijmen, and Gerard J. P. van Westen

41 Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure

Activity Modeling

The AAPS Journal (2018), In Press, https://doi.org/10.1208/s12248-017-0172-7

Anna H. C. Vlot, Wilhelmus E. A. de Witte, Meindert Danhof, Piet H. van der Graaf, Gerard J. P. van Westen, Elizabeth C. M. de Lange

40 Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms

TiPS (2018), In Press, https://dx.doi.org/10.1016/j.tips.2017.11.001

Willem Jespers, Anke C. Schiedel, Laura H. Heitman, Robert M. Cooke, Lisa Kleene, Gerard J. P. van Westen, David E. Gloriam, Christa E. Müller,

Eddy Sotelo and Hugo Gutiérrez-de-Terán

39 Reduced hepatitis B and D viral entry using clinically applied drugs as novel inhibitors of the bile acid transporter NTCP

Nature Scientific Reports (2017), 7, Article number: 15307, https://10.1038/s41598-017-15338-0

Joanne M. Donkers, Benno Zehnder, Gerard J. P. van Westen, Mark J. Kwakkenbos, Adriaan P. IJzerman, Ronald P. J. Oude Elferink, Ulrich Beuers,

Stephan Urban and Stan F. J. van de Graaf

38 Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

J Cheminf (2017), 9:45 https://10.1186/s13321-017-0232-0

Eelke B. Lenselink, Niels ten Dijke, Brandon Bongers, George Papadatos, Herman W. T. van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman,

and Gerard J. P. van Westen

37 High-Throughput Phenotypic Screening of Kinase Inhibitors to Identify Drug Targets for Polycystic Kidney Disease

SLAS Discov. (2017), 22 https://10.1177/2472555217716056

Tijmen H. Booij, Hester Bange, Wouter N. Leonhard, Kuan Yan, Michiel Fokkelman, Steven J. Kunnen, Johannes G. Dauwerse, Yu Qin, Bob van de Water, Gerard J. P. van Westen, Dorien J. M. Peters, and Leo S. Price

36 Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening

Brief Bioinform (2016), bbw105, https://doi.org/10.1093/bib/bbw105

Shardul Paricharak, Oscar Méndez-Lucio, Aakash Chavan Ravindranath, Andreas Bender, Adriaan P. IJzerman, and Gerard J. P. van Westen

35 Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening

JCIM (2016), 56, 10, doi: 10.1021/acs.jcim.6b00314

Eelke B. Lenselink, Willem Jespers, Herman W. T. van Vlijmen, Adriaan P. IJzerman, and Gerard J. P. van Westen

34 Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design?

JCIM (2016), 56, 9, 10.1021/acs.jcim.6b00122

Serge Christmann-Franck, Gerard J. P. van Westen, George Papadatos, Fanny Beltran Escudie, Alexander Roberts, John P. Overington, and Daniel Domine

33 Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Bioinformatics (2016), 32, 85-95. doi: 10.1093/bioinformatics/btv529., pre-print version available here

Isidro Cortés-Ciriano, Gerard J.P. van Westen, Guillaume Bouvier, Michael Nilges, John P. Overington, Andreas Bender, and Thérèse E. Malliavin

32 Chemically Aware Model Builder (camb): An R package for property and bioactivity modelling of small molecules

Journal of Cheminformatics (2015), 7, 45, doi: 10.1186/s13321-015-0086-2

Daniel S. Murrell, Isidro Cortes-Ciriano, Gerard J.P. van Westen, Ian Stott, Andreas Bender, Therese E. Malliavin, and Robert C. Glen

31 A large-scale crop protection bioassay data set

Scientific Data (2015), 2, 150032 doi: 10.1038/sdata.2015.32

Anna Gaulton, Namrata Kale, Gerard J.P. van Westen, Louisa J. Bellis, A. Patrícia Bento, Mark Davies, Anne Hersey, George Papadatos, Mark

Forster, Philip Wege, and John P. Overington

30 Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation

PLoS ONE (2015), 10(3) , e0121492 doi: 10.1371/journal.pone.0121492

Grace Mugumbate, Katherine A Abrahams, Jonathan AG Cox, George Papadatos, Gerard JP van Westen, Joel Lelievre, Szymon T Calus, Nick Loman, Lluis

Ballell, David Barros, John P Overington, Gurdyal S Besra

29 Optogenetic activation of intracellular adenosine A2A receptor signaling in the hippocampus is sufficient to trigger CREB

phosphorylation and impair memory

Mol. Psychiatry (2015) In press doi:10.1038/mp.2014.182

P Li, D Rial, P M Canas, J-H Yoo, W Li, X Zhou, Y Wang, Gerard JP van Westen, M-P Payen, E Augusto, N Gonçalves, A R Tomé, Z Li, Z Wu, X Hou, Y

Zhou, Adriaan P IJzerman, E S Boyden, R A Cunha, J Qu and J-F Chen

28 A community computational challenge to predict the activity of pairs of compounds

Nature Biotech (2014) 32 doi:10.1038/nbt.3052

Mukesh Bansal, Jichen Yang, Charles Karan, Michael P Menden, James C Costello, Hao Tang, Guanghua Xiao,Yajuan Li,Jeffrey Allen,Rui Zhong,Beibei

Chen,Minsoo Kim,Tao Wang,Laura M Heiser,Ronald Realubit,Michela Mattioli,Mariano J Alvarez,Yao Shen, Gerard JP van Westen, NCI-DREAM

Community,Daniel Gallahan,Dinah Singer,Julio Saez-Rodriguez,Yang Xie,Gustavo Stolovitzky, and Andrea Califano

27 Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

J Cheminf (2015) 7 (1) doi:10.1186/s13321-014-0049-z

Isidro Cortes-Ciriano, Daniel S Murrell, Gerard JP van Westen, Andreas Bender, and Thérèse E Malliavin

26 Polypharmacology Modelling Using Proteochemometrics (PCM): Recent Methodological Developments, Applications to Target Families, and Future Prospects

MedChemComm (2014) In press doi:10.1039/C4MD00216D

Isidro Cortes-Ciriano, Qurrat ul Ain, Vigneshwari Subramanian, Bart Lenselink, Oscar Mendez-Lucio, Adriaan P. IJzerman, Gerd Wohlfahrt, Peteris Prusis,

Thérèse E Malliavin, Gerard J.P. van Westen, and Andreas Bender

25 MyChEMBL: A Virtual Platform for Distributing Cheminformatics Tools and Open Data

Challenges (2014) 5 334-337 doi:10.3390/challe5020334

Mark Davies, Michał Nowotka, George Papadatos, Francis Atkinson, Gerard J. P. van Westen, Nathan Dedman, Rodrigo Ochoa, and John P. Overington

24 Modelling ligand selectivity of Serine Proteases using integrative Proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features

Integrative Biology (2014) In Press doi: 10.1039/C4IB00175C

Qurrat U Ain, Oscar Méndez-Lucio, Isidro Cortés Ciriano, Thérèse Malliavin, Gerard J.P. van Westen, and Andreas Bender

23 Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges

Structure (2014) 22 (8) 1120-1139 doi:10.1016/j.str.2014.06.012

Irina Kufareva, Vsevolod Katritch, Participants of GPCR Dock2013 (Gerard J.P. van Westen), Raymond C. Stevens, Ruben Abagyan

22 Domains for activation and inactivation in G protein-coupled receptors–a mutational analysis of constitutive activity of the adenosine A2B receptor

Biochemical Pharmacology (2014) In Press, doi:10.1016/j.bcp.2014.08.022

Miriam C. Peeters, Qilan Li, Rachel Elands, Gerard J.P. van Westen, Eelke B. Lenselink, Christa E. Müller, Adriaan P. IJzerman

21 Random Forest ensembles for detection and prediction of Alzheimer's Disease with a good between-cohort robustness

Neuroimage: Clinical (2014) 6 115–125 doi: 10.1016/j.nicl.2014.08.023

Alexander V. Lebedev, Eric Westman, Gerard J.P. Van Westen, Milica G. Kramberger, Arvid Lundervold, Dag Aarsland, Hillka Soininen, Iwona Kłoszewska, Patrizia Mecocci, Magda Tsolaki, Bruno Vellas, Simon Lovestone, Andy Simmons

20 A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

Journal of Cheminformatics (2014) 6:40 doi:10.1186/s13321-014-0040-8

George Papadatos, Gerard J.P. van Westen, Samuel Croset, Rita Santos, Simone Trubian and John P. Overington

19 Proteochemometric modeling in a Bayesian framework

Journal of Cheminformatics (2014) 6:35 doi:10.1186/1758-2946-6-35

Isidro Cortes-Ciriano, Gerard J.P. van Westen, Eelke Bart Lenselink, Daniel S. Murrell, Andreas Bender and Thérèse Malliavin

18 A community effort to assess and improve drug sensitivity prediction algorithms

Nature Biotechnology (2014) in press doi:10.1038/nbt.2877

James C Costello, Laura M Heiser, Elisabeth Georgii, Mehmet Gönen, Michael P Menden, Gerard J. P. van Westen, Julio Saez-Rodriguez, Samuel Kaski, Joe W Gray, Gustavo Stolovitzky, et al

17 Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling

Journal of Chemical Biology (2014) in press doi:10.1007/s12154-014-0112-2

Gerard J. P. van Westen, Andreas Bender, John P Overington

16 Chemical, Target, and Bioactive Properties of Allosteric Modulation

PLoS Computational Biology (2014) 10 (4) e1003559 doi:10.1371/journal.pcbi.1003559

Gerard J. P. van Westen, Anna Gaulton ,John P Overington

15 Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

Journal of Cheminformatics (2013) 5 : 42 doi:10.1186/1758-2946-5-42

Gerard J. P. van Westen, Remco F Swier, Isidro Cortes-Ciriano, Jörg K Wegner,John P Overington,Adriaan P IJzerman, Herman WT van Vlijmen and Andreas Bender

14 Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

Journal of Cheminformatics (2013) 5 : 41 doi:10.1186/1758-2946-5-41

Gerard J. P. van Westen, Remco F Swier, Jörg K Wegner, Adriaan P IJzerman, Herman WT van Vlijmen and Andreas Bender

13 Structure-based Identification of OATP1B1/3 Inhibitors

Molecular Pharmacology (2013) 83 , 1257-1267 doi:10.1124/mol.112.084152

Tom De Bruyn, Gerard J. P. van Westen, Adriaan P. IJzerman, Bruno Stieger, Peter de Witte, Patrick F. Augustijns, and Pieter P. Annaert

12 A ligand's-eye view of protein similarity

Nature Methods (2013) 10 , 116–117 doi:10.1038/nmeth.2339

Gerard J. P. van Westen and John P. Overington

11 Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram

Data

PLoS Computational Biology (2013) 9(2): e1002899 Doi: 10.1371/journal.pcbi.1002899

Gerard J. P. van Westen, Alwin Hendriks, Jörg K. Wegner, Adriaan P. IJzerman, Herman W.T. van Vlijmen, and Andreas Bender

10 Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity

Data

Journal of Medicinal Chemistry (2012) 55 (16), 7010-7020 Doi: 10.1021/jm3003069

Gerard J. P. van Westen, Olaf O. van den Hoven, Rianne van der Pijl, Thea Mulder-Krieger, Henk de Vries, Jörg K. Wegner, Adriaan P. IJzerman,

Herman W.T. Van Vlijmen, and Andreas Bender

9 A Novel Non-ribose Agonist, LUF5834, Engages Distinct Residues from that of Adenosine-like Ligands to Activate the Adenosine

A2A Receptor

Molecular Pharmacology(2012) 81 (3), 475-487 Doi: 10.1124/mol.111.075937

Robert Lane, Carmen Klein Herenbrink, Gerard J. P. van Westen, Jelle A Spoorendonk, Carsten Hoffmann, Adriaan P. IJzerman

8 Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical

Development

Pre-print version available on this site, please see Publishers site above.

PLoS ONE (2011) 6 (11), e27518

Gerard J. P. van Westen, Jörg K. Wegner, Peggy Geluykens, Leen Kwanten, Inge Vereycken, Anik Peeters,

Adriaan P. IJzerman, Herman W.T. van Vlijmen and Andreas Bender

7 Three “hotspots” important for adenosine A2B receptor activation: a mutational analysis of transmembrane domains 4 and 5 and the second extracellular loop

Purinergic Signalling(2011) 8 (1), 23-38 DOI: 10.1007/s11302-011-9251-x

Miriam C. Peeters, Qilan Li,Gerard J. P. van Westen, Adriaan P. IJzerman

6 GPCR structure and activation: an essential role for the first extracellular loop in activating the adenosine A2B receptor

FASEB Journal (2011) 25 (2),632-643 PMID: 21030693

Miriam C. Peeters,Gerard J. P. van Westen, Dong Guo, Lisanne. E. Wisse, Christa. E. Müller, Margot W. Beukers, Adriaan P. IJzerman

5 The importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activation

Trends in Pharmacological Sciences (2011) 32 (1), 35-42 PMID: 21075459

Miriam C. Peeters, Gerard J. P. van Westen, Qilan Li, Adriaan P. IJzerman

4 Proteochemometric Modeling as a Tool to Design Selective Compounds and for Extrapolating to Novel Targets

Medicinal Chemistry Communications (2011) 2, 16-30

Gerard J. P. van Westen, Jörg K. Wegner, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender

3 ChemogenomicsApproaches for Receptor Deorphanization and Extensions of the Chemogenomics Concept to Phenotypic Space

Pre-print version available on this site, please see Publishers site above.

Current Topics in Medicinal Chemistry (2011) 11 (15), 1964-1977, PMID: 21470175

Eelke van der Horst, Julio E. Peironcely, Gerard J. P. van Westen, Olaf O. van den Hoven, Warren R. J. D. Galloway, David R. Spring, Joerg K. Wegner,

Herman W. T. van Vlijmen, Ad P. IJzerman, John P. Overington and Andreas Bender

2 Mining protein dynamics from sets of crystal structures using "consensus structures"

Pre-print version available on this site, please see Publishers site above.

Protein Science (2010) 19 (4), 742-752, PMID: 20120021

Gerard J. P. van Westen, Jörg K. Wegner, Andreas Bender, Adriaan P. IJzerman, Herman W. T. van Vlijmen

1 Chemogenomics: Looking at biology through the lens of chemistry

Statistical Analysis and Data Mining (2009) 2 (3), 149 - 160

Munikumar R. Doddareddy, Gerard J. P. van Westen, Eelke van der Horst, Julio E. Peironcely, Frans Corthals,

Adriaan P. Ijzerman, Michael Emmerich, Jeremy L. Jenkins, Andreas Bender