Jordi Mestres

Jordi Mestres

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Jordi Mestres

Jordi Mestres

Publications by authors named "Jordi Mestres"

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82Publications

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Closing the Gap Between Therapeutic Use and Mode of Action in Remedial Herbs.

Front Pharmacol 2019 3;10:1132. Epub 2019 Oct 3.

Research Group on Systems Pharmacology, Research Programme on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute, Barcelona, Spain.

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http://dx.doi.org/10.3389/fphar.2019.01132DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6785637PMC
October 2019

The human endogenous metabolome as a pharmacology baseline for drug discovery.

Drug Discov Today 2019 09 19;24(9):1806-1820. Epub 2019 Jun 19.

Research Group on Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and University Pompeu Fabra, 08003 Barcelona, Catalonia, Spain. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2019.06.007DOI Listing
September 2019

Information Loss in Network Pharmacology.

Mol Inform 2019 07 8;38(7):e1900032. Epub 2019 Apr 8.

Research Group on Systems Pharmacology, Research Unit on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute, University Pompeu Fabra, Parc de Recerca Biomèdica (PRBB), Doctor Aiguader 88, 08003, Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1002/minf.201900032DOI Listing
July 2019

Dual Inhibitors of PARPs and ROCKs.

ACS Omega 2018 Oct 5;3(10):12707-12712. Epub 2018 Oct 5.

Research Group on Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM-Hospital del Mar Medical Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://pubs.acs.org/doi/10.1021/acsomega.8b02337
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http://dx.doi.org/10.1021/acsomega.8b02337DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6210072PMC
October 2018

Polypharmacology in Precision Oncology: Current Applications and Future Prospects.

Curr Pharm Des 2016 ;22(46):6935-6945

Division of Cancer Therapeutics, The Institute of Cancer Research, London, United Kingdom.

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http://www.eurekaselect.com/openurl/content.php?genre=articl
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http://dx.doi.org/10.2174/1381612822666160923115828DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5403974PMC
January 2018

Mechanisms of the Development of Allergy (MeDALL): Introducing novel concepts in allergy phenotypes.

J Allergy Clin Immunol 2017 02;139(2):388-399

Department of Pediatric Pulmonology and Pediatric Allergology, Beatrix Children's Hospital, GRIAC Research Institute, University Medical Center Groningen, University of Groningen, Groningen, The Netherlands.

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http://dx.doi.org/10.1016/j.jaci.2016.12.940DOI Listing
February 2017

Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond.

Authors:
Wesley C Van Voorhis John H Adams Roberto Adelfio Vida Ahyong Myles H Akabas Pietro Alano Aintzane Alday Yesmalie Alemán Resto Aishah Alsibaee Ainhoa Alzualde Katherine T Andrews Simon V Avery Vicky M Avery Lawrence Ayong Mark Baker Stephen Baker Choukri Ben Mamoun Sangeeta Bhatia Quentin Bickle Lotfi Bounaadja Tana Bowling Jürgen Bosch Lauren E Boucher Fabrice F Boyom Jose Brea Marian Brennan Audrey Burton Conor R Caffrey Grazia Camarda Manuela Carrasquilla Dee Carter Maria Belen Cassera Ken Chih-Chien Cheng Worathad Chindaudomsate Anthony Chubb Beatrice L Colon Daisy D Colón-López Yolanda Corbett Gregory J Crowther Noemi Cowan Sarah D'Alessandro Na Le Dang Michael Delves Joseph L DeRisi Alan Y Du Sandra Duffy Shimaa Abd El-Salam El-Sayed Michael T Ferdig José A Fernández Robledo David A Fidock Isabelle Florent Patrick V T Fokou Ani Galstian Francisco Javier Gamo Suzanne Gokool Ben Gold Todd Golub Gregory M Goldgof Rajarshi Guha W Armand Guiguemde Nil Gural R Kiplin Guy Michael A E Hansen Kirsten K Hanson Andrew Hemphill Rob Hooft van Huijsduijnen Takaaki Horii Paul Horrocks Tyler B Hughes Christopher Huston Ikuo Igarashi Katrin Ingram-Sieber Maurice A Itoe Ajit Jadhav Amornrat Naranuntarat Jensen Laran T Jensen Rays H Y Jiang Annette Kaiser Jennifer Keiser Thomas Ketas Sebastien Kicka Sunyoung Kim Kiaran Kirk Vidya P Kumar Dennis E Kyle Maria Jose Lafuente Scott Landfear Nathan Lee Sukjun Lee Adele M Lehane Fengwu Li David Little Liqiong Liu Manuel Llinás Maria I Loza Aristea Lubar Leonardo Lucantoni Isabelle Lucet Louis Maes Dalu Mancama Nuha R Mansour Sandra March Sheena McGowan Iset Medina Vera Stephan Meister Luke Mercer Jordi Mestres Alvine N Mfopa Raj N Misra Seunghyun Moon John P Moore Francielly Morais Rodrigues da Costa Joachim Müller Arantza Muriana Stephen Nakazawa Hewitt Bakela Nare Carl Nathan Nathalie Narraidoo Sujeevi Nawaratna Kayode K Ojo Diana Ortiz Gordana Panic George Papadatos Silvia Parapini Kailash Patra Ngoc Pham Sarah Prats David M Plouffe Sally-Ann Poulsen Anupam Pradhan Celia Quevedo Ronald J Quinn Christopher A Rice Mohamed Abdo Rizk Andrea Ruecker Robert St Onge Rafaela Salgado Ferreira Jasmeet Samra Natalie G Robinett Ulrich Schlecht Marjorie Schmitt Filipe Silva Villela Francesco Silvestrini Robert Sinden Dennis A Smith Thierry Soldati Andreas Spitzmüller Serge Maximilian Stamm David J Sullivan William Sullivan Sundari Suresh Brian M Suzuki Yo Suzuki S Joshua Swamidass Donatella Taramelli Lauve R Y Tchokouaha Anjo Theron David Thomas Kathryn F Tonissen Simon Townson Abhai K Tripathi Valentin Trofimov Kenneth O Udenze Imran Ullah Cindy Vallieres Edgar Vigil Joseph M Vinetz Phat Voong Vinh Hoan Vu Nao-Aki Watanabe Kate Weatherby Pamela M White Andrew F Wilks Elizabeth A Winzeler Edward Wojcik Melanie Wree Wesley Wu Naoaki Yokoyama Paul H A Zollo Nada Abla Benjamin Blasco Jeremy Burrows Benoît Laleu Didier Leroy Thomas Spangenberg Timothy Wells Paul A Willis

PLoS Pathog 2016 07 28;12(7):e1005763. Epub 2016 Jul 28.

Medicines for Malaria Venture, Geneva, Switzerland.

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http://dx.doi.org/10.1371/journal.ppat.1005763DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4965013PMC
July 2016

The In Vitro Pharmacological Profile of Drugs as a Proxy Indicator of Potential In Vivo Organ Toxicities.

Chem Res Toxicol 2016 Apr 16;29(4):637-48. Epub 2016 Mar 16.

Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and University Pompeu Fabra, Parc de Recerca Biomèdica , Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1021/acs.chemrestox.5b00470DOI Listing
April 2016

Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms.

Chem Res Toxicol 2015 Oct 21;28(10):1875-87. Epub 2015 Sep 21.

Chemotargets SL , Parc Científic de Barcelona, Baldiri Reixac 4 (TI-05A7), 08028 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1021/acs.chemrestox.5b00260DOI Listing
October 2015

Insights from Fragment Hit Binding Assays by Molecular Simulations.

J Chem Inf Model 2015 Oct 30;55(10):2200-5. Epub 2015 Sep 30.

Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB) , Doctor Aiguader 88, 08003 Barcelona, Barcelona, Spain.

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http://dx.doi.org/10.1021/acs.jcim.5b00453DOI Listing
October 2015

In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities.

Cancer Cell 2015 Mar;27(3):382-96

Biomedical Genomics Lab, Research Program on Biomedical Informatics, IMIM Hospital del Mar Medical Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain; Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08010 Barcelona, Spain. Electronic address:

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http://dx.doi.org/10.1016/j.ccell.2015.02.007DOI Listing
March 2015

Distant polypharmacology among MLP chemical probes.

ACS Chem Biol 2015 Feb 6;10(2):395-400. Epub 2014 Nov 6.

Systems Pharmacology, Research Program on Biomedical Informatics, IMIM Hospital del Mar Medical Research Institute and Universitat Pompeu Fabra , Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1021/cb500393mDOI Listing
February 2015

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

ChemMedChem 2014 Oct 15;9(10):2309-26. Epub 2014 Jul 15.

Laboratoire de Chémoinformatique, UMR 7140 CNRS (LCS) - Université de Strasbourg, 1 rue Blaise Pascal, 6700 Strasbourg (France).

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http://dx.doi.org/10.1002/cmdc.201402126DOI Listing
October 2014

Prediction of the P. falciparum target space relevant to malaria drug discovery.

PLoS Comput Biol 2013 17;9(10):e1003257. Epub 2013 Oct 17.

Chemotargets SL and Systems Pharmacology, Research Programme on Biomedical Informatics (GRIB), IMIM Hospital del Mar Research Institute and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1371/journal.pcbi.1003257DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3798273PMC
May 2014

Linking off-target kinase pharmacology to the differential cellular effects observed among PARP inhibitors.

Oncotarget 2014 May;5(10):3023-8

Systems Pharmacology, Research Program on Biomedical Informatics, IMIM Hospital del Mar Medical Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://www.oncotarget.com/fulltext/1814
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4102788PMC
http://dx.doi.org/10.18632/oncotarget.1814DOI Listing
May 2014

Identification of host interactions for phenotypic antimalarial hits.

J Cheminform 2014 Mar 11;6(Suppl 1):O12. Epub 2014 Mar 11.

Chemotargets SL and Systems Pharmacology Group, Research Programme on Biomedical Informatics (GRIB), IMIM Hospital del Mar Research Institute and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia Spain.

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http://dx.doi.org/10.1186/1758-2946-6-S1-O12DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3980065PMC
March 2014

Identification of Similar Binding Sites to Detect Distant Polypharmacology.

Mol Inform 2013 Dec 18;32(11-12):976-90. Epub 2013 Oct 18.

Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Research Institute & University Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain fax: +34 93 3160550.

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http://dx.doi.org/10.1002/minf.201300082DOI Listing
December 2013

Exploring the effect of PARP-1 flexibility in docking studies.

J Mol Graph Model 2013 Sep 3;45:192-201. Epub 2013 Sep 3.

Chemogenomics Laboratory, Research Program in Biomedical Informatics (GRIB), IMIM Hospital del Mar Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1016/j.jmgm.2013.08.006DOI Listing
September 2013

Chemoisosterism in the proteome.

J Chem Inf Model 2013 Feb 24;53(2):279-92. Epub 2013 Jan 24.

Chemogenomics Laboratory, Research Programme on Biomedical Informatics (GRIB), IMIM Hospital del Mar Research Institute and University Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1021/ci3002974DOI Listing
February 2013

Identification of pim kinases as novel targets for PJ34 with confounding effects in PARP biology.

ACS Chem Biol 2012 Dec 8;7(12):1962-7. Epub 2012 Oct 8.

Chemogenomics Laboratory, Research Program on Biomedical Informatics, IMIM Hospital del Mar Research Institute and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1021/cb300317yDOI Listing
December 2012

Identification of small molecule inhibitors of amyloid β-induced neuronal apoptosis acting through the imidazoline I(2) receptor.

J Med Chem 2012 Nov 7;55(22):9838-46. Epub 2012 Nov 7.

Cancer Research Program, IMIM-Hospital del Mar Research Institute and University Pompeu Fabra, Parc de Recerca Biomèdica (PRBB), Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://pubs.acs.org/doi/10.1021/jm301055g
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http://dx.doi.org/10.1021/jm301055gDOI Listing
November 2012

Automatic filtering and substantiation of drug safety signals.

PLoS Comput Biol 2012 5;8(4):e1002457. Epub 2012 Apr 5.

Research Programme on Biomedical Informatics-GRIB, IMIM-Hospital del Mar Research Institute, DCEX, Universitat Pompeu Fabra, Barcelona, Spain.

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http://dx.doi.org/10.1371/journal.pcbi.1002457DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3320573PMC
August 2012

New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships.

Eur J Med Chem 2012 Aug 14;54:303-10. Epub 2012 May 14.

Center of Chemistry, Campus de Gualtar, Universidade do Minho, 4710-057 Braga, Portugal.

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http://dx.doi.org/10.1016/j.ejmech.2012.05.009DOI Listing
August 2012

PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery.

Mol Inform 2012 Aug 7;31(8):537-541. Epub 2012 Aug 7.

Research Programme on Biomedical Informatics (GRIB), IMIM Hospital del Mar Research Institute and University Pompeu Fabra , Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1002/minf.201200070DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3573647PMC
August 2012

Myxobacteria: natural pharmaceutical factories.

Microb Cell Fact 2012 Apr 30;11:52. Epub 2012 Apr 30.

Molecular Virology Group, Department of Experimental and Health Sciences, Universitat Pompeu Fabra, Barcelona, Spain.

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http://dx.doi.org/10.1186/1475-2859-11-52DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3420326PMC
April 2012

Cross-pharmacology analysis of G protein-coupled receptors.

Curr Top Med Chem 2011 ;11(15):1956-63

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d’Investigació Mèdica and Universitat Pompeu Fabra, Parc de Recerca Biomèdica (PRBB), Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3717414PMC
http://dx.doi.org/10.2174/156802611796391285DOI Listing
February 2012

Indexing molecules with chemical graph identifiers.

J Comput Chem 2011 Sep 6;32(12):2638-46. Epub 2011 Jun 6.

Research Programme on Biomedical Informatics, IMIM-Hospital del Mar Research Institute and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1002/jcc.21843DOI Listing
September 2011

Shaping the future of safer innovative drugs in Europe.

Nat Biotechnol 2011 Sep 8;29(9):789-90. Epub 2011 Sep 8.

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http://dx.doi.org/10.1038/nbt.1973DOI Listing
September 2011

Multi-targeted activity of maslinic acid as an antimalarial natural compound.

FEBS J 2011 Aug 7;278(16):2951-61. Epub 2011 Jul 7.

Departamento de Bioquímica y Biología Molecular IV, Facultad de Veterinaria, Universidad Complutense de Madrid, Spain.

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http://dx.doi.org/10.1111/j.1742-4658.2011.08220.xDOI Listing
August 2011

In Silico Target Profiling of One Billion Molecules.

Mol Inform 2011 May 19;30(5):405-9. Epub 2011 Apr 19.

Chemogenomics Laboratory, Research Programme on Biomedical Informatics (GRIB), IMIM (Hospital del Mar Research Institute) and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain fax: +34 93 3160550.

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http://dx.doi.org/10.1002/minf.201100018DOI Listing
May 2011

Ligand-based approaches to in silico pharmacology.

Methods Mol Biol 2011 ;672:489-502

Chemotargets SL and Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1007/978-1-60761-839-3_19DOI Listing
February 2011

Chemical probes for biological systems.

Drug Discov Today 2011 Feb 18;16(3-4):99-106. Epub 2010 Nov 18.

Chemogenomics Laboratory, Research Program on Biomedical Informatics (GRIB), Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1016/j.drudis.2010.11.004DOI Listing
February 2011

A canonical cation-π interaction stabilizes the agonist conformation of estrogen-like nuclear receptors.

Eur Biophys J 2010 Oct 3;39(11):1471-5. Epub 2010 Apr 3.

Chemogenomics Laboratory, Research Program on Biomedical Informatics GRIB, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://link.springer.com/10.1007/s00249-010-0602-2
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http://dx.doi.org/10.1007/s00249-010-0602-2DOI Listing
October 2010

Anticipating drug side effects by comparative pharmacology.

Expert Opin Drug Metab Toxicol 2010 Oct;6(10):1253-63

Chemotargets SL, Passeig de Circumval.lació 8, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1517/17425255.2010.509343DOI Listing
October 2010

In Silico Receptorome Screening of Antipsychotic Drugs.

Mol Inform 2010 Jul 9;29(6-7):543-51. Epub 2010 Jul 9.

Chemogenomics Laboratory, Research Program on Biomedical Informatics (GRIB), Institut Municipal d'Investigació Mèdica & University Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain fax: +34 93 3160550.

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http://dx.doi.org/10.1002/minf.201000055DOI Listing
July 2010

In silico directed chemical probing of the adenosine receptor family.

Bioorg Med Chem 2010 May 27;18(9):3043-52. Epub 2010 Mar 27.

Center of Chemistry, Campus de Gualtar, Universidade do Minho, 4710-057 Braga, Portugal.

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http://dx.doi.org/10.1016/j.bmc.2010.03.048DOI Listing
May 2010

iPHACE: integrative navigation in pharmacological space.

Bioinformatics 2010 Apr 15;26(7):985-6. Epub 2010 Feb 15.

Chemogenomics Laboratory, Research Unit on Biomedical Informatics (GRIB), Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://bioinformatics.oxfordjournals.org/content/early/2010/
Web Search
http://bioinformatics.oxfordjournals.org/cgi/doi/10.1093/bio
Publisher Site
http://dx.doi.org/10.1093/bioinformatics/btq061DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2844997PMC
April 2010

Drug-Target Networks.

Mol Inform 2010 Jan;29(1-2):10-4

Chemogenomics Laboratory, Research Program on Biomedical, Informatics (GRIB), Institut Municipal d'Investigació Mèdica & University Pompeu Fabra, Parc de Recerca Biomèdica, Doctor, Aiguader 88, 08003 Barcelona, Catalonia, Spain fax: +34 93 3160550.

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http://dx.doi.org/10.1002/minf.200900069DOI Listing
January 2010

The topology of drug-target interaction networks: implicit dependence on drug properties and target families.

Mol Biosyst 2009 Sep 8;5(9):1051-7. Epub 2009 Jul 8.

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica, Parc de Recerca Biomèdica, Doctor Aiguader 88, Catalonia, 08003 Barcelona, Spain.

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http://dx.doi.org/10.1039/b905821bDOI Listing
September 2009

Conciliating binding efficiency and polypharmacology.

Trends Pharmacol Sci 2009 Sep 31;30(9):470-4. Epub 2009 Aug 31.

Chemogenomics Laboratory, Research Unit on Biomedical Informatics (GRIB), Institut Municipal d'Investigació Mèdica, Parc de Recerca Biomèdica, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1016/j.tips.2009.07.004DOI Listing
September 2009

A chemogenomic approach to drug discovery: focus on cardiovascular diseases.

Drug Discov Today 2009 May 5;14(9-10):479-85. Epub 2009 Mar 5.

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1016/j.drudis.2009.02.010DOI Listing
May 2009

A ligand-based approach to mining the chemogenomic space of drugs.

Comb Chem High Throughput Screen 2008 Sep;11(8):669-76

Chemotargets SL and Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.2174/138620708785739952DOI Listing
September 2008

Coverage and bias in chemical library design.

Curr Opin Chem Biol 2008 Jun 2;12(3):359-65. Epub 2008 May 2.

Chemotargets SL and Chemogenomics Laboratory, GRIB, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1016/j.cbpa.2008.03.015DOI Listing
June 2008

Connecting small molecules to nuclear receptor pathways.

Curr Top Med Chem 2007 ;7(15):1530-6

Safety Assessment, AstraZeneca R&D, 43183 Mölndal, Sweden.

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http://dx.doi.org/10.2174/156802607782194671DOI Listing
November 2007

Ligand-based approach to in silico pharmacology: nuclear receptor profiling.

J Chem Inf Model 2006 Nov-Dec;46(6):2725-36

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Dr Aiguader 80, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1021/ci600300kDOI Listing
February 2007

SHED: Shannon entropy descriptors from topological feature distributions.

J Chem Inf Model 2006 Jul-Aug;46(4):1615-22

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Passeig Marítim de la Barceloneta 37-49, 08003 Barcelona, Catalonia, Spain.

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http://pubs.acs.org/doi/abs/10.1021/ci0600509
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http://dx.doi.org/10.1021/ci0600509DOI Listing
September 2006

FCP: functional coverage of the proteome by structures.

Bioinformatics 2006 Jul 16;22(14):1792-3. Epub 2006 May 16.

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Dr Aiguader 88, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1093/bioinformatics/btl188DOI Listing
July 2006

Representativity of target families in the Protein Data Bank: impact for family-directed structure-based drug discovery.

Authors:
Jordi Mestres

Drug Discov Today 2005 Dec;10(23-24):1629-37

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, 08003 Barcelona, Catalonia, Spain.

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http://linkinghub.elsevier.com/retrieve/pii/S135964460503593
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http://dx.doi.org/10.1016/S1359-6446(05)03593-2DOI Listing
December 2005

Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family.

Curr Top Med Chem 2005 ;5(8):763-72

Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Passeig Marítim de la Barceloneta 37-49, 08003 Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.2174/1568026054637665DOI Listing
October 2005

Mutual induced fit in cyclodextrin-rocuronium complexes.

Org Biomol Chem 2005 May 23;3(10):1863-71. Epub 2005 Mar 23.

Department of Chemistry, Glasgow University, Scotland, UK.

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http://dx.doi.org/10.1039/b415903aDOI Listing
May 2005

Structure conservation in cytochromes P450.

Authors:
Jordi Mestres

Proteins 2005 Feb;58(3):596-609

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica, Universitat Pompeu Fabra, Barcelona, Spain.

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http://dx.doi.org/10.1002/prot.20354DOI Listing
February 2005

Certification of occupational diseases as common diseases in a primary health care setting.

Am J Ind Med 2005 Feb;47(2):176-80

Occupational Health Research Unit, Universitat Pompeu Fabra, Barcelona, Spain.

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http://dx.doi.org/10.1002/ajim.20128DOI Listing
February 2005

Unsupervised guided docking of covalently bound ligands.

J Comput Aided Mol Des 2004 Oct;18(10):635-50

Department of Medicinal Chemistry, Organon Laboratories Ltd., Newhouse, Lanarkshire ML1 5SH, Scotland, UK.

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http://dx.doi.org/10.1007/s10822-004-5291-4DOI Listing
October 2004

Guided docking approaches to structure-based design and screening.

Curr Top Med Chem 2004 ;4(7):687-700

Chemogenomics Laboratory, Research Group on Biomedical Informatics, Institut Municipal Investigació Medica and Universitat Pompeu Fabra, Passeig Maritim de la Barceloneta, 37-49, 08003 Barcelona (Catalonia), Spain.

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http://dx.doi.org/10.2174/1568026043451104DOI Listing
May 2004

Computational chemogenomics approaches to systematic knowledge-based drug discovery.

Authors:
Jordi Mestres

Curr Opin Drug Discov Devel 2004 May;7(3):304-13

Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica, Universitat Pompeu Fabra, Passeig Marítim de la Barceloneta 37-49, Barcelona 08003, Spain.

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May 2004

Exploring the active site of human factor Xa protein by NMR screening of small molecule probes.

Org Biomol Chem 2003 Dec 31;1(23):4235-41. Epub 2003 Oct 31.

Department of Analytical Chemistry, Organon Laboratories Ltd, Newhouse, Lanarkshire, UK ML1 5SH.

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http://xlink.rsc.org/?DOI=b310265c
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http://dx.doi.org/10.1039/b310265cDOI Listing
December 2003

Identification of "latent hits" in compound screening collections.

J Med Chem 2003 Jul;46(16):3441-4

Computational Medicinal Chemistry, Organon Laboratories Ltd., Newhouse ML1 5SH, Scotland, U.K.

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http://dx.doi.org/10.1021/jm034078cDOI Listing
July 2003

Diels-Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C(60).

J Org Chem 1998 Oct;63(21):7556-7558

Department of Molecular Design & Informatics, N.V. Organon, 5340 BH Oss, The Netherlands, and the Institut de Química Computacional, Universitat de Girona, 17071, Girona, Catalonia, Spain.

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October 1998