John P Overington

John P Overington

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John P Overington

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

J Chem Inf Model 2017 12 12;57(12):2976-2985. Epub 2017 Dec 12.

ChEMBL Group, EMBL-EBI, Wellcome Trust Genome Campus, CB10 1SD Hinxton, United Kingdom.

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http://dx.doi.org/10.1021/acs.jcim.7b00338DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5755953PMC
December 2017

Structural and Functional View of Polypharmacology.

Sci Rep 2017 08 31;7(1):10102. Epub 2017 Aug 31.

Department of Molecular Biology and Biochemistry, Universidad de Málaga, 29071, Málaga, Spain.

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http://dx.doi.org/10.1038/s41598-017-10012-xDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5579063PMC
August 2017

Classification and analysis of a large collection of in vivo bioassay descriptions.

PLoS Comput Biol 2017 Jul 5;13(7):e1005641. Epub 2017 Jul 5.

BenevolentAI, London, United Kingdom.

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http://dx.doi.org/10.1371/journal.pcbi.1005641DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5517062PMC
July 2017

Rational design of non-resistant targeted cancer therapies.

Sci Rep 2017 04 24;7:46632. Epub 2017 Apr 24.

CNAG-CRG, Centre for Genomic Regulation (CRG), Barcelona Institute of Science and Technology (BIST), Baldiri i Reixac 4, 08028 Barcelona, Spain.

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http://dx.doi.org/10.1038/srep46632DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5402386PMC
April 2017

PCSK9 monoclonal antibodies for the primary and secondary prevention of cardiovascular disease.

Cochrane Database Syst Rev 2017 Apr 28;4:CD011748. Epub 2017 Apr 28.

Farr Institute of Health Informatics Research, University College London, 222 Euston Road, London, UK, NW1 2DA.

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http://dx.doi.org/10.1002/14651858.CD011748.pub2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6478267PMC
April 2017

The ChEMBL database in 2017.

Nucleic Acids Res 2017 01 28;45(D1):D945-D954. Epub 2016 Nov 28.

European Molecular Biology Laboratory, European Bioinformatics Institute, Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK

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http://dx.doi.org/10.1093/nar/gkw1074DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5210557PMC
January 2017

A comprehensive map of molecular drug targets.

Nat Rev Drug Discov 2017 01 2;16(1):19-34. Epub 2016 Dec 2.

European Molecular Biology Laboratory-European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridge CB10 1SD, UK.

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http://dx.doi.org/10.1038/nrd.2016.230DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6314433PMC
January 2017

A drug target slim: using gene ontology and gene ontology annotations to navigate protein-ligand target space in ChEMBL.

J Biomed Semantics 2016 Sep 27;7(1):59. Epub 2016 Sep 27.

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD, UK.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5039825PMC
http://dx.doi.org/10.1186/s13326-016-0102-0DOI Listing
September 2016

Computational and Practical Aspects of Drug Repositioning.

Assay Drug Dev Technol 2015 Jul-Aug;13(6):299-306

2 European Molecular Biology Laboratory-European Bioinformatics Institute , Wellcome Trust Genome Campus, Hinxton, United Kingdom .

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http://www.liebertpub.com/doi/10.1089/adt.2015.29011.tiodrrr
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http://dx.doi.org/10.1089/adt.2015.29011.tiodrrrDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4533090PMC
May 2016

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

Bioinformatics 2016 Jan 8;32(1):85-95. Epub 2015 Sep 8.

Unité de Bioinformatique Structurale, Institut Pasteur and CNRS UMR 3825, Structural Biology and Chemistry Department, 75 724 Paris, France.

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http://dx.doi.org/10.1093/bioinformatics/btv529DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4681992PMC
January 2016

SureChEMBL: a large-scale, chemically annotated patent document database.

Nucleic Acids Res 2016 Jan 17;44(D1):D1220-8. Epub 2015 Nov 17.

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK

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http://dx.doi.org/10.1093/nar/gkv1253DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702887PMC
January 2016

A large-scale crop protection bioassay data set.

Sci Data 2015 7;2:150032. Epub 2015 Jul 7.

European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.

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http://dx.doi.org/10.1038/sdata.2015.32DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4493826PMC
December 2015

Activity, assay and target data curation and quality in the ChEMBL database.

J Comput Aided Mol Des 2015 Sep 23;29(9):885-96. Epub 2015 Jul 23.

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK.

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http://dx.doi.org/10.1007/s10822-015-9860-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4607714PMC
September 2015

The relationship between target-class and the physicochemical properties of antibacterial drugs.

Bioorg Med Chem 2015 Aug 28;23(16):5218-24. Epub 2015 Apr 28.

European Molecular Biology Laboratory-European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, CB10 1SD, United Kingdom. Electronic address:

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http://dx.doi.org/10.1016/j.bmc.2015.04.063DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4537081PMC
August 2015

ChEMBL web services: streamlining access to drug discovery data and utilities.

Nucleic Acids Res 2015 Jul 16;43(W1):W612-20. Epub 2015 Apr 16.

European Molecular Biology Laboratory - European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK

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http://dx.doi.org/10.1093/nar/gkv352DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4489243PMC
July 2015

Chemical databases: curation or integration by user-defined equivalence?

Drug Discov Today Technol 2015 Jul 11;14:17-24. Epub 2015 Mar 11.

European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.

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https://linkinghub.elsevier.com/retrieve/pii/S17406749150000
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http://dx.doi.org/10.1016/j.ddtec.2015.01.005DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6294287PMC
July 2015

diXa: a data infrastructure for chemical safety assessment.

Bioinformatics 2015 May 12;31(9):1505-7. Epub 2014 Dec 12.

Department of Toxicogenomics, School of Oncology and Developmental Biology (GROW), Maastricht University, 6200 MD Maastricht, The Netherlands, Dana-Farber Cancer Institute, Brigham and Women's Hospital, Harvard Medical School, Boston, 02215, MA, USA, European Molecular Biology Laboratory - European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambs CB10 1SD, UK, Computational and Systems Medicine, Department of Surgery and Cancer, Imperial College London, South Kensington, London SW7 2AZ, UK, Department of Bioinformatics - BiGCaT, Maastricht University, 6200 MD Maastricht, The Netherlands, Genedata AG, CH-4053 Basel, Switzerland, Department of Vertebrate Genomics, Max Planck Institute for Molecular Genetics, 14195 Berlin, Germany, Center of Physiology and Pathophysiology, Institute of Neurophysiology, University of Cologne, Cologne 50931, Germany and European Commission, Joint Research Centre, 21027 Ispra VA, Italy.

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http://dx.doi.org/10.1093/bioinformatics/btu827DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4410652PMC
May 2015

ADME SARfari: comparative genomics of drug metabolizing systems.

Bioinformatics 2015 May 8;31(10):1695-7. Epub 2015 Jan 8.

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, GlaxoSmithKline R&D, Gunnels Wood Road, Stevenage SG1 2NY and Pfizer Ltd., Granta Park, Great Abington, Cambridge CB21 6GP, UK.

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http://dx.doi.org/10.1093/bioinformatics/btv010DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4426839PMC
May 2015

PPDMs-a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains.

Bioinformatics 2015 Mar 27;31(5):776-8. Epub 2014 Oct 27.

ChEMBL group, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, UK.

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http://dx.doi.org/10.1093/bioinformatics/btu711DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4341065PMC
March 2015

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

J Cheminform 2014 Dec 12;6(1):40. Epub 2014 Aug 12.

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), European Molecular Biology Laboratory, Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD UK.

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http://dx.doi.org/10.1186/s13321-014-0040-8DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158272PMC
December 2014

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

J Cheminform 2014 Dec 4;6(1):43. Epub 2014 Sep 4.

ChEMBL, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton Cambridge, CB10 1SD UK.

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http://dx.doi.org/10.1186/s13321-014-0043-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158273PMC
December 2014

Antibody informatics for drug discovery.

Biochim Biophys Acta 2014 Nov 8;1844(11):2002-2015. Epub 2014 Aug 8.

The EMBL-European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK. Electronic address:

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https://linkinghub.elsevier.com/retrieve/pii/S15709639140017
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http://dx.doi.org/10.1016/j.bbapap.2014.07.006DOI Listing
November 2014

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

J Chem Biol 2014 Oct 15;7(4):119-23. Epub 2014 May 15.

European Molecular Biology Laboratory European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD United Kingdom.

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http://link.springer.com/10.1007/s12154-014-0112-2
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http://dx.doi.org/10.1007/s12154-014-0112-2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4182342PMC
October 2014

Transporter assays and assay ontologies: useful tools for drug discovery.

Drug Discov Today Technol 2014 Jun;12:e47-54

European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.

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http://dx.doi.org/10.1016/j.ddtec.2014.03.005DOI Listing
June 2014

Target prediction for an open access set of compounds active against Mycobacterium tuberculosis.

PLoS Comput Biol 2013 3;9(10):e1003253. Epub 2013 Oct 3.

Genome Biology Group, Centre Nacional d'Anàlisi Genòmica (CNAG), Barcelona, Spain ; Gene Regulation Stem Cells and Cancer Program, Centre for Genomic Regulation (CRG), Barcelona, Spain.

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http://dx.doi.org/10.1371/journal.pcbi.1003253DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3789770PMC
May 2014

Chemical, target, and bioactive properties of allosteric modulation.

PLoS Comput Biol 2014 Apr 3;10(4):e1003559. Epub 2014 Apr 3.

ChEMBL Group, European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Hinxton, United Kingdom.

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http://dx.plos.org/10.1371/journal.pcbi.1003559
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http://dx.doi.org/10.1371/journal.pcbi.1003559DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3974644PMC
April 2014

The functional therapeutic chemical classification system.

Bioinformatics 2014 Mar 30;30(6):876-83. Epub 2013 Oct 30.

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.

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https://academic.oup.com/bioinformatics/article-lookup/doi/1
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http://dx.doi.org/10.1093/bioinformatics/btt628DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3957075PMC
March 2014

The ChEMBL database: a taster for medicinal chemists.

Future Med Chem 2014 Mar;6(4):361-4

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Cambridge, Hinxton, CB10 1SD, UK.

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http://dx.doi.org/10.4155/fmc.14.8DOI Listing
March 2014

The ChEMBL bioactivity database: an update.

Nucleic Acids Res 2014 Jan 7;42(Database issue):D1083-90. Epub 2013 Nov 7.

European Molecular Biology Laboratory European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.

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https://nar.oxfordjournals.org/content/early/2013/11/07/nar.
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http://nar.oxfordjournals.org/lookup/doi/10.1093/nar/gkt1031
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http://dx.doi.org/10.1093/nar/gkt1031DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3965067PMC
January 2014

myChEMBL: a virtual machine implementation of open data and cheminformatics tools.

Bioinformatics 2014 Jan 20;30(2):298-300. Epub 2013 Nov 20.

European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton CB10 1SD, UK.

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https://academic.oup.com/bioinformatics/article-lookup/doi/1
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http://dx.doi.org/10.1093/bioinformatics/btt666DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3892694PMC
January 2014

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

J Cheminform 2013 Sep 24;5(1):42. Epub 2013 Sep 24.

Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden 2333, CC, The Netherlands.

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http://dx.doi.org/10.1186/1758-2946-5-42DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4015169PMC
September 2013

Mapping small molecule binding data to structural domains.

BMC Bioinformatics 2012 13;13 Suppl 17:S11. Epub 2012 Dec 13.

European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, UK.

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http://dx.doi.org/10.1186/1471-2105-13-S17-S11DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3521243PMC
May 2013

Brain: biomedical knowledge manipulation.

Bioinformatics 2013 May 16;29(9):1238-9. Epub 2013 Mar 16.

EMBL European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD, UK.

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http://dx.doi.org/10.1093/bioinformatics/btt109DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3634181PMC
May 2013

A ligand's-eye view of protein similarity.

Nat Methods 2013 Feb;10(2):116-7

ChEMBL Group, European Molecular Biology Laboratory-European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, UK.

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http://dx.doi.org/10.1038/nmeth.2339DOI Listing
February 2013

Open data for drug discovery: learning from the biological community.

Future Med Chem 2012 Oct;4(15):1865-7

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http://dx.doi.org/10.4155/fmc.12.159DOI Listing
October 2012

Annotating Human P-Glycoprotein Bioassay Data.

Mol Inform 2012 Aug 7;31(8):599-609. Epub 2012 Aug 7.

University of Vienna , Department of Medicinal Chemistry, Pharmacoinformatics Research Group, Althanstrasse 14, 1090 Vienna, Austria ' phone/fax: +43-1-4277-55110/+43-1-4277-9551.

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http://dx.doi.org/10.1002/minf.201200059DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3531886PMC
August 2012

ChEMBL: a large-scale bioactivity database for drug discovery.

Nucleic Acids Res 2012 Jan 23;40(Database issue):D1100-7. Epub 2011 Sep 23.

EMBL-European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.

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https://academic.oup.com/nar/article-lookup/doi/10.1093/nar/
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http://dx.doi.org/10.1093/nar/gkr777DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3245175PMC
January 2012

Global analysis of small molecule binding to related protein targets.

PLoS Comput Biol 2012 Jan 12;8(1):e1002333. Epub 2012 Jan 12.

European Bioinformatics Institute, Hinxton, United Kingdom.

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http://dx.doi.org/10.1371/journal.pcbi.1002333DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3257267PMC
January 2012

Collation and data-mining of literature bioactivity data for drug discovery.

Biochem Soc Trans 2011 Oct;39(5):1365-70

Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.

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http://dx.doi.org/10.1042/BST0391365DOI Listing
October 2011

Rapid analysis of pharmacology for infectious diseases.

Curr Top Med Chem 2011 ;11(10):1292-300

Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, UK.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3182413PMC
http://dx.doi.org/10.2174/156802611795429130DOI Listing
August 2011

Role of open chemical data in aiding drug discovery and design.

Future Med Chem 2010 Jun;2(6):903-7

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http://dx.doi.org/10.4155/fmc.10.191DOI Listing
June 2010

How many drug targets are there?

Nat Rev Drug Discov 2006 Dec;5(12):993-6

Inpharmatica Ltd., 1 New Oxford Street, London, WC1A 1NU, UK.

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http://www.nature.com/articles/nrd2199
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http://dx.doi.org/10.1038/nrd2199DOI Listing
December 2006

Can we rationally design promiscuous drugs?

Curr Opin Struct Biol 2006 Feb 25;16(1):127-36. Epub 2006 Jan 25.

Pfizer Global Research and Development, Sandwich, Kent CT13 9NJ, UK.

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http://dx.doi.org/10.1016/j.sbi.2006.01.013DOI Listing
February 2006

PDBLIG: classification of small molecular protein binding in the Protein Data Bank.

J Med Chem 2004 Jul;47(15):3807-16

Department of Molecular Design, Inpharmatica, 60 Charlotte Street, London W1T 2NU, U.K.

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http://dx.doi.org/10.1021/jm040804fDOI Listing
July 2004

Prioritizing the proteome: identifying pharmaceutically relevant targets.

Drug Discov Today 2002 May;7(9):516-21

Inpharmatica, 60 Charlotte Street, London, UK W1T 2NU.

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http://dx.doi.org/10.1016/s1359-6446(02)02250-xDOI Listing
May 2002