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Volumn 18, Issue 1-2, 2013, Pages 58-70

Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates

Author keywords

[No Author keywords available]

Indexed keywords

ANTIDEPRESSANT AGENT; ANTIHISTAMINIC AGENT; CE 210666; CEDIRANIB; DOXAPRAM; GEFITINIB; GSK 1004723 D; NEFAZODONE; SARACATINIB; SULFADOXINE; UNCLASSIFIED DRUG; ZIBOTENTAN;

EID: 84871927881     PISSN: 13596446     EISSN: 18785832     Source Type: Journal    
DOI: 10.1016/j.drudis.2012.11.005     Document Type: Review
Times cited : (22)

References (113)
  • 1
    • 84871924819 scopus 로고    scopus 로고
    • The PubChem Database
    • The PubChem Database, available at: http://pubchem.ncbi.nlm.nih.gov/
  • 2
    • 67849104638 scopus 로고    scopus 로고
    • PubChem: A public information system for analyzing bioactivities of small molecules
    • Y. Wang PubChem: a public information system for analyzing bioactivities of small molecules Nucleic Acids Res. 37 Web Server issue 2009 W623 W633
    • (2009) Nucleic Acids Res. , vol.37 , Issue.WEB SERVER ISSUE
    • Wang, Y.1
  • 3
    • 84871929093 scopus 로고    scopus 로고
    • ChemSpider
    • ChemSpider, available at: http://www.chemspider.com/
  • 4
    • 44649178588 scopus 로고    scopus 로고
    • Internet-based tools for communication and collaboration in chemistry
    • A.J. Williams Internet-based tools for communication and collaboration in chemistry Drug Discov. Today 13 2008 502 506
    • (2008) Drug Discov. Today , vol.13 , pp. 502-506
    • Williams, A.J.1
  • 5
    • 78449296488 scopus 로고    scopus 로고
    • ChemSpider: An online chemical information resource
    • H.E. Pence, and A.J. Williams ChemSpider: an online chemical information resource J. Chem. Educ. 87 2010 1123 1124
    • (2010) J. Chem. Educ. , vol.87 , pp. 1123-1124
    • Pence, H.E.1    Williams, A.J.2
  • 7
    • 84871927857 scopus 로고    scopus 로고
    • ChEMBL
    • ChEMBL, available at: https://www.ebi.ac.uk/chembldb/index.php
  • 8
    • 84871920515 scopus 로고    scopus 로고
    • eMolecules
    • eMolecules, available at: http://www.emolecules.com/
  • 9
    • 38549151817 scopus 로고    scopus 로고
    • DrugBank: A knowledgebase for drugs, drug actions and drug targets
    • D.S. Wishart DrugBank: a knowledgebase for drugs, drug actions and drug targets Nucleic Acids Res. 36 Database issue 2008 D901 D906
    • (2008) Nucleic Acids Res. , vol.36 , Issue.DATABASE ISSUE
    • Wishart, D.S.1
  • 10
    • 84863531180 scopus 로고    scopus 로고
    • Towards a gold standard: Regarding quality in public domain chemistry databases and approaches to improving the situation
    • A.J. Williams Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation Drug Discov. Today 17 2012 685 701
    • (2012) Drug Discov. Today , vol.17 , pp. 685-701
    • Williams, A.J.1
  • 11
    • 84866682694 scopus 로고    scopus 로고
    • Public domain databases for medicinal chemistry
    • G. Nicola Public domain databases for medicinal chemistry J. Med. Chem. 55 2012 6987 7002
    • (2012) J. Med. Chem. , vol.55 , pp. 6987-7002
    • Nicola, G.1
  • 12
    • 77957680455 scopus 로고    scopus 로고
    • Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis
    • S. Ekins Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis Mol. Biosyst. 6 2010 2316 2324
    • (2010) Mol. Biosyst. , vol.6 , pp. 2316-2324
    • Ekins, S.1
  • 13
    • 84871926287 scopus 로고    scopus 로고
    • IBM Patents and NIH
    • IBM Patents and NIH, available at: http://www-935.ibm.com/services/us/ gbs/bao/siip/nih/
  • 14
    • 84862175648 scopus 로고    scopus 로고
    • SCRIPDB: A portal for easy access to syntheses, chemicals and reactions in patents
    • A. Heifets, and I. Jurisica SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents Nucleic Acids Res. 40 Database issue 2012 D428 D433
    • (2012) Nucleic Acids Res. , vol.40 , Issue.DATABASE ISSUE
    • Heifets, A.1    Jurisica, I.2
  • 15
    • 84871921141 scopus 로고    scopus 로고
    • Thomson Reuters
    • Thomson Reuters, available at: http://thomsonreuters.com/
  • 16
    • 84869141941 scopus 로고    scopus 로고
    • Drug repurposing: Far beyond new targets for old drugs
    • T.I. Oprea, and J. Mestres Drug repurposing: far beyond new targets for old drugs AAPS J. 14 2012 759 763
    • (2012) AAPS J. , vol.14 , pp. 759-763
    • Oprea, T.I.1    Mestres, J.2
  • 17
    • 84857720818 scopus 로고    scopus 로고
    • Repurposing approved and abandoned drugs for the treatment and prevention of cancer through public-private partnership
    • S.J. Weir Repurposing approved and abandoned drugs for the treatment and prevention of cancer through public-private partnership Cancer Res. 72 2012 1055 1058
    • (2012) Cancer Res. , vol.72 , pp. 1055-1058
    • Weir, S.J.1
  • 18
    • 84871924130 scopus 로고    scopus 로고
    • Drug Repositioning Wikipedia Article
    • Drug Repositioning Wikipedia Article, available at: http://en.wikipedia. org/wiki/Drug-repositioning
  • 19
    • 80052841737 scopus 로고    scopus 로고
    • A quality alert and call for improved curation of public chemistry databases
    • A.J. Williams, and S. Ekins A quality alert and call for improved curation of public chemistry databases Drug Discov. Today 16 2011 747 750
    • (2011) Drug Discov. Today , vol.16 , pp. 747-750
    • Williams, A.J.1    Ekins, S.2
  • 20
    • 79953695916 scopus 로고    scopus 로고
    • In silico repositioning of approved drugs for rare and neglected diseases
    • S. Ekins In silico repositioning of approved drugs for rare and neglected diseases Drug Discov. Today 16 2011 298 310
    • (2011) Drug Discov. Today , vol.16 , pp. 298-310
    • Ekins, S.1
  • 21
    • 79961166537 scopus 로고    scopus 로고
    • Finding promiscuous old drugs for new uses
    • S. Ekins, and A.J. Williams Finding promiscuous old drugs for new uses Pharm. Res. 28 2011 1786 1791
    • (2011) Pharm. Res. , vol.28 , pp. 1786-1791
    • Ekins, S.1    Williams, A.J.2
  • 22
    • 80053453210 scopus 로고    scopus 로고
    • A computational approach to finding novel targets for existing drugs
    • Y.Y. Li A computational approach to finding novel targets for existing drugs PLoS Comput. Biol. 7 2011 e1002139
    • (2011) PLoS Comput. Biol. , vol.7 , pp. 1002139
    • Li, Y.Y.1
  • 23
    • 84862173050 scopus 로고    scopus 로고
    • Towards the development of a generalizable pre-clinical research pathway for orphan disease therapy
    • C.L. Beaulieu Towards the development of a generalizable pre-clinical research pathway for orphan disease therapy Orphanet J. Rare Dis. 7 2012 39
    • (2012) Orphanet J. Rare Dis. , vol.7 , pp. 39
    • Beaulieu, C.L.1
  • 24
    • 80051831092 scopus 로고    scopus 로고
    • Computational repositioning of the anticonvulsant topiramate for inflammatory bowel disease
    • J.T. Dudley Computational repositioning of the anticonvulsant topiramate for inflammatory bowel disease Sci. Transl. Med. 3 2011 96ra76
    • (2011) Sci. Transl. Med. , vol.3
    • Dudley, J.T.1
  • 25
    • 79960796417 scopus 로고    scopus 로고
    • Exploiting drug-disease relationships for computational drug repositioning
    • J.T. Dudley Exploiting drug-disease relationships for computational drug repositioning Brief Bioinform. 12 2011 303 311
    • (2011) Brief Bioinform. , vol.12 , pp. 303-311
    • Dudley, J.T.1
  • 26
    • 84869879834 scopus 로고    scopus 로고
    • Discovering discovery patterns with predication-based Semantic Indexing
    • 10.1016/j.jbi.2012.07.003 [Epub ahead of print]
    • T. Cohen Discovering discovery patterns with predication-based Semantic Indexing J. Biomed. Inform. 2012 10.1016/j.jbi.2012.07.003 [Epub ahead of print]
    • (2012) J. Biomed. Inform.
    • Cohen, T.1
  • 27
    • 84860674656 scopus 로고    scopus 로고
    • Systems chemical biology and the Semantic Web: What they mean for the future of drug discovery research
    • D.J. Wild Systems chemical biology and the Semantic Web: what they mean for the future of drug discovery research Drug Discov. Today 17 2012 469 474
    • (2012) Drug Discov. Today , vol.17 , pp. 469-474
    • Wild, D.J.1
  • 28
    • 84861729758 scopus 로고    scopus 로고
    • E-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design
    • E. Pihan e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design Bioinformatics 28 2012 1540 1541
    • (2012) Bioinformatics , vol.28 , pp. 1540-1541
    • Pihan, E.1
  • 29
    • 84863204946 scopus 로고    scopus 로고
    • Drug repurposing programmes get lift off
    • A. Mullard Drug repurposing programmes get lift off Nat. Rev. Drug Discov. 11 2012 505 506
    • (2012) Nat. Rev. Drug Discov. , vol.11 , pp. 505-506
    • Mullard, A.1
  • 30
    • 84867445885 scopus 로고    scopus 로고
    • NCATS launches drug repurposing program
    • M. Allison NCATS launches drug repurposing program Nat. Biotechnol. 30 2012 571 572
    • (2012) Nat. Biotechnol. , vol.30 , pp. 571-572
    • Allison, M.1
  • 31
    • 84871926227 scopus 로고    scopus 로고
    • NCATS
    • NCATS, available at: http://www.ncats.nih.gov/research/reengineering/ rescue-repurpose/therapeutic-uses/directory.html
  • 32
    • 68249144628 scopus 로고    scopus 로고
    • Drug discovery using chemical systems biology: Repositioning the safe medicine Comtan to treat multi-drug and extensively drug resistant tuberculosis
    • S.L. Kinnings Drug discovery using chemical systems biology: repositioning the safe medicine Comtan to treat multi-drug and extensively drug resistant tuberculosis PLoS Comput. Biol. 5 2009 e1000423
    • (2009) PLoS Comput. Biol. , vol.5 , pp. 1000423
    • Kinnings, S.L.1
  • 33
    • 80053145318 scopus 로고    scopus 로고
    • Drug repositioning and pharmacophore identification in the discovery of hookworm MIF inhibitors
    • Y. Cho Drug repositioning and pharmacophore identification in the discovery of hookworm MIF inhibitors Chem. Biol. 18 2011 1089 1101
    • (2011) Chem. Biol. , vol.18 , pp. 1089-1101
    • Cho, Y.1
  • 34
    • 77957044703 scopus 로고    scopus 로고
    • Discovery of drug mode of action and drug repositioning from transcriptional responses
    • F. Iorio Discovery of drug mode of action and drug repositioning from transcriptional responses Proc. Natl. Acad. Sci. U. S. A. 107 2010 14621 14626
    • (2010) Proc. Natl. Acad. Sci. U. S. A. , vol.107 , pp. 14621-14626
    • Iorio, F.1
  • 35
    • 77954512315 scopus 로고    scopus 로고
    • An integrated dataset for in silico drug discovery
    • S.J. Cockell An integrated dataset for in silico drug discovery J. Integr. Bioinform. 7 2010 116
    • (2010) J. Integr. Bioinform. , vol.7 , pp. 116
    • Cockell, S.J.1
  • 36
    • 65549134255 scopus 로고    scopus 로고
    • Inferring novel disease indications for known drugs by semantically linking drug action and disease mechanism relationships
    • X.A. Qu Inferring novel disease indications for known drugs by semantically linking drug action and disease mechanism relationships BMC Bioinform. 10 Suppl. 5 2009 4
    • (2009) BMC Bioinform. , vol.10 , Issue.SUPPL. 5 , pp. 4
    • Qu, X.A.1
  • 37
    • 84871923852 scopus 로고    scopus 로고
    • Collabchem blog 2
    • Collabchem blog 2, available at: http://www.collabchem.com/2012/08/21/ collaborations-to-get-the-ncats-library-of-industry-provided-reagents/
  • 38
    • 84871926206 scopus 로고    scopus 로고
    • Collabchem blog 1
    • Collabchem blog 1, available at: http://www.collabchem.com/2012/07/18/ petition-ncats-to-release-structures-for-library-of-industry-provided-reagents/
  • 39
    • 84871925152 scopus 로고    scopus 로고
    • blog 1
    • blog 1, available at: http://cdsouthan.blogspot.se/2012/07/ncats- repurposing-candiates-matching.html
  • 40
    • 84871926523 scopus 로고    scopus 로고
    • blog 2
    • blog 2, available at: http://cdsouthan.blogspot.se/2012/08/ncats.html
  • 41
    • 84871928251 scopus 로고    scopus 로고
    • ACS Drug Repurposing Abstracts 2012
    • ACS Drug Repurposing Abstracts 2012, available at: http://abstracts.acs. org/chem/244nm/program/divisionindex.php?nl=1&act=presentations&val= Cheminformatics+and+Drug+Repurposing&ses= Cheminformatics+and+Drug+Repurposing&prog=114459
  • 42
    • 33646241042 scopus 로고    scopus 로고
    • SciFinder Scholar 2006: An empirical analysis of research topic query processing
    • A.B. Wagner SciFinder Scholar 2006: an empirical analysis of research topic query processing J. Chem. Inf. Model. 46 2006 767 774
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 767-774
    • Wagner, A.B.1
  • 43
    • 84871918506 scopus 로고    scopus 로고
    • Thomson Reuters Integrity
    • Thomson Reuters Integrity, available at: http://thomsonreuters.com/ products-services/science/science-products/a-z/integrity/
  • 44
    • 84871920912 scopus 로고    scopus 로고
    • MRC
    • MRC, available at: http://www.mrc.ac.uk/Fundingopportunities/Calls/MoD/ MRC008389
  • 45
    • 84871921488 scopus 로고    scopus 로고
    • PubChem Search
    • PubChem Search, available at: http://www.ncbi.nlm.nih.gov/sites/entrez/? db=pccompound&term=JNJ-39393406
  • 46
    • 84871919338 scopus 로고    scopus 로고
    • Federal Food, Drug, and Cosmetic Act (FD&C Act)
    • Federal Food, Drug, and Cosmetic Act (FD&C Act), available at: http://www.fda.gov/RegulatoryInformation/Legislation/ FederalFoodDrugandCosmeticActFDCAct/default.htm
  • 47
    • 84871922018 scopus 로고    scopus 로고
    • Pharmaceutical Drug
    • Pharmaceutical Drug, available at: http://en.wikipedia.org/wiki/ Pharmaceutical-drug
  • 49
    • 84871928066 scopus 로고    scopus 로고
    • Investigational New Drug (IND) Application
    • Investigational New Drug (IND) Application, available at: http://www.fda.gov/Drugs/DevelopmentApprovalProcess/ HowDrugsareDevelopedandApproved/ApprovalApplications/ InvestigationalNewDrugINDApplication/default.htm#Introduction
  • 50
    • 84871922286 scopus 로고    scopus 로고
    • FDA Databases
    • FDA Databases, available at: http://www.fda.gov/Drugs/InformationOnDrugs/ default.htm
  • 52
    • 84887133513 scopus 로고    scopus 로고
    • Rousvastatin, available at: http://en.wikipedia.org/wiki/Rosuvastatin
    • Rousvastatin
  • 53
    • 79955428497 scopus 로고    scopus 로고
    • The NCGC Pharmaceutical Collection: A comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics
    • R. Huang The NCGC Pharmaceutical Collection: a comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics Sci. Transl. Med. 3 2011 80ps16
    • (2011) Sci. Transl. Med. , vol.3
    • Huang, R.1
  • 54
    • 84871923516 scopus 로고    scopus 로고
    • PubChem BioAssay ID 1195
    • PubChem BioAssay ID 1195, available at: http://www.ncbi.nlm.nih.gov/ pccompound?linkname=pcassay-pccompound-active&from-uid=1195
  • 55
    • 74049098222 scopus 로고    scopus 로고
    • Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds
    • C.D. Southan Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds J. Cheminform. 1 2009 10
    • (2009) J. Cheminform. , vol.1 , pp. 10
    • Southan, C.D.1
  • 56
    • 84871920915 scopus 로고    scopus 로고
    • Therapeutic Target Database
    • Therapeutic Target Database, available at: http://bidd.nus.edu.sg/group/ cjttd/
  • 57
    • 57649119801 scopus 로고    scopus 로고
    • Requirements for a lead compound to become a clinical candidate
    • F.F. Hefti Requirements for a lead compound to become a clinical candidate BMC Neurosci. 9 Suppl. 3 2008 7
    • (2008) BMC Neurosci. , vol.9 , Issue.SUPPL. 3 , pp. 7
    • Hefti, F.F.1
  • 58
    • 84871925002 scopus 로고    scopus 로고
    • Pharmaprojects
    • Pharmaprojects, available at: http://library.dialog.com/bluesheets/html/ bl0128.html
  • 59
    • 84871922296 scopus 로고    scopus 로고
    • Thomson Reuters Pharma
    • Thomson Reuters Pharma, available at: http://thomsonreuters.com/products- services/science/science-products/a-z/thomson-pharma/#tab2
  • 60
    • 84871921533 scopus 로고    scopus 로고
    • CandiStore
    • CandiStore, available at: http://chembl.blogspot.co.uk/2009/02/ candistore.html
  • 61
    • 84871924471 scopus 로고    scopus 로고
    • IUPAC
    • IUPAC, available at: http://www.chem.qmul.ac.uk/iupac/
  • 62
    • 84871927012 scopus 로고    scopus 로고
    • USANs
    • USANs, available at: http://www.ama-assn.org/ama/pub/physician-resources/ medical-science/united-states-adopted-names-council/adopted-names.page ?
  • 63
    • 84871923448 scopus 로고    scopus 로고
    • WHO
    • WHO, available at: http://www.who.int/en/
  • 64
    • 84871920687 scopus 로고    scopus 로고
    • USAN
    • USAN, available at: http://www.ama-assn.org/ama/pub/physician-resources/ medical-science/united-states-adopted-names-council.page
  • 65
    • 84871923719 scopus 로고    scopus 로고
    • 348U87 in PubChem
    • 348U87 in PubChem, available at: http://pubchem.ncbi.nlm.nih.gov/summary/ summary.cgi?cid=9554761&loc=ec-rcs
  • 66
    • 84871920493 scopus 로고    scopus 로고
    • MeSH
    • MeSH, available at: http://www.ncbi.nlm.nih.gov/mesh
  • 67
    • 84871927111 scopus 로고    scopus 로고
    • PubMed
    • PubMed, available at: http://www.ncbi.nlm.nih.gov/pubmed
  • 68
    • 84871927848 scopus 로고    scopus 로고
    • Drugs.com
    • Drugs.com, available at: http://www.drugs.com/drug-information.html
  • 69
    • 84871924705 scopus 로고    scopus 로고
    • Drugs.com International
    • Drugs.com International, available at: http://www.drugs.com/ international/
  • 70
    • 0033982936 scopus 로고    scopus 로고
    • KEGG: Kyoto encyclopedia of genes and genomes
    • M. Kanehisa, and S. Goto KEGG: kyoto encyclopedia of genes and genomes Nucleic Acids Res. 28 2000 27 30
    • (2000) Nucleic Acids Res. , vol.28 , pp. 27-30
    • Kanehisa, M.1    Goto, S.2
  • 71
    • 84871923411 scopus 로고    scopus 로고
    • Therapeutic Targets Database
    • Therapeutic Targets Database, available at: http://bidd.nus.edu.sg/group/ cjttd/
  • 73
    • 84862861641 scopus 로고    scopus 로고
    • Exploiting structural information in patent specifications for key compound prediction
    • C. Tyrchan Exploiting structural information in patent specifications for key compound prediction J. Chem. Inf. Model. 52 2012 1480 1489
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 1480-1489
    • Tyrchan, C.1
  • 74
    • 67349142564 scopus 로고    scopus 로고
    • Medicinal chemistry strategies in follow-on drug discovery
    • H. Zhao, and Z. Guo Medicinal chemistry strategies in follow-on drug discovery Drug Discov. Today 14 2009 516 522
    • (2009) Drug Discov. Today , vol.14 , pp. 516-522
    • Zhao, H.1    Guo, Z.2
  • 75
    • 84865491722 scopus 로고    scopus 로고
    • Property based optimisation of glucokinase activators-discovery of the phase IIb clinical candidate AZD1656
    • M.J. Waring Property based optimisation of glucokinase activators-discovery of the phase IIb clinical candidate AZD1656 Med. Chem. Commun. 3 2012 1077 1081
    • (2012) Med. Chem. Commun. , vol.3 , pp. 1077-1081
    • Waring, M.J.1
  • 76
    • 77956763130 scopus 로고    scopus 로고
    • Orally active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease
    • D.P. Becker Orally active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease J. Med. Chem. 53 2010 6653 6680
    • (2010) J. Med. Chem. , vol.53 , pp. 6653-6680
    • Becker, D.P.1
  • 77
    • 34548564150 scopus 로고    scopus 로고
    • Skin wound healing in the SKH-1 female mouse following inducible nitric oxide synthase inhibition
    • R.R. Bell Skin wound healing in the SKH-1 female mouse following inducible nitric oxide synthase inhibition Br. J. Dermatol. 157 2007 656 661
    • (2007) Br. J. Dermatol. , vol.157 , pp. 656-661
    • Bell, R.R.1
  • 78
    • 84866327781 scopus 로고    scopus 로고
    • Pharmacological properties and procognitive effects of ABT-288, a potent and selective histamine H3 receptor antagonist
    • T.A. Esbenshade Pharmacological properties and procognitive effects of ABT-288, a potent and selective histamine H3 receptor antagonist J. Pharmacol. Exp. Ther. 343 2012 233 245
    • (2012) J. Pharmacol. Exp. Ther. , vol.343 , pp. 233-245
    • Esbenshade, T.A.1
  • 79
    • 84995047956 scopus 로고
    • Exercise-induced ventricular arrhythmia after repair of tetralogy of Fallot
    • J. Fukushige Exercise-induced ventricular arrhythmia after repair of tetralogy of Fallot Acta Paediatr. Jpn. 31 1989 30 34
    • (1989) Acta Paediatr. Jpn. , vol.31 , pp. 30-34
    • Fukushige, J.1
  • 80
    • 65249117009 scopus 로고    scopus 로고
    • Optical structure recognition software to recover chemical information: OSRA, an open source solution
    • I.V. Filippov, and M.C. Nicklaus Optical structure recognition software to recover chemical information: OSRA, an open source solution J. Chem. Inf. Model. 49 2009 740 743
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 740-743
    • Filippov, I.V.1    Nicklaus, M.C.2
  • 81
  • 82
    • 84871919744 scopus 로고    scopus 로고
    • Chemicalize
    • Chemicalize, available at: http://www.chemicalize.org/
  • 83
    • 79953194522 scopus 로고    scopus 로고
    • Chemical name to structure: OPSIN, an open source solution
    • D.M. Lowe Chemical name to structure: OPSIN, an open source solution J. Chem. Inf. Model. 51 2011 739 753
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 739-753
    • Lowe, D.M.1
  • 84
    • 84871922594 scopus 로고    scopus 로고
    • OPSIN
    • OPSIN, available at: http://opsin.ch.cam.ac.uk/
  • 85
    • 80455173697 scopus 로고    scopus 로고
    • Discovery of two clinical histamine H(3) receptor antagonists: Trans-N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidinylmethyl)phenyl] cyclobutanecarbox amide (PF-03654746) and trans-3-fluoro-3-[3-fluoro-4- (pyrrolidin-1-ylmethyl)phenyl]-N-(2-methylpropyl)cyc lobutanecarboxamide (PF-03654764)
    • T.T. Wager Discovery of two clinical histamine H(3) receptor antagonists: trans-N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidinylmethyl)phenyl] cyclobutanecarbox amide (PF-03654746) and trans-3-fluoro-3-[3-fluoro-4- (pyrrolidin-1-ylmethyl)phenyl]-N-(2-methylpropyl)cyc lobutanecarboxamide (PF-03654764) J. Med. Chem. 54 2011 7602 7620
    • (2011) J. Med. Chem. , vol.54 , pp. 7602-7620
    • Wager, T.T.1
  • 86
    • 84871928072 scopus 로고    scopus 로고
    • Anon., PF-03654747 Wikipedia page
    • Anon., PF-03654747 Wikipedia page, available at: http://en.wikipedia.org/ wiki/PF-03654746
  • 87
    • 84871923538 scopus 로고    scopus 로고
    • NCATS Webpage
    • NCATS Webpage, available at: http://www.ncats.nih.gov/research/ reengineering/rescue-repurpose/therapeutic-uses/directory.html
  • 88
    • 84871921448 scopus 로고    scopus 로고
    • NCATS Compounds with Identification
    • NCATS Compounds with Identification, available at: http://figshare.com/ articles/NCats-Compounds-with-identifications/92850
  • 89
    • 84871924483 scopus 로고    scopus 로고
    • NCATS and MRC CIDs
    • NCATS and MRC CIDs, available at: http://www.ncbi.nlm.nih.gov/sites/ myncbi/collections/public/12yco7P7tlW-ZXra2GPnVLM54/
  • 90
    • 77957676467 scopus 로고    scopus 로고
    • When pharmaceutical companies publish large datasets: An abundance of riches or Fool's Gold?
    • S. Ekins, and A.J. Williams When pharmaceutical companies publish large datasets: an abundance of riches or Fool's Gold? Drug Discov. Today 15 2010 812 815
    • (2010) Drug Discov. Today , vol.15 , pp. 812-815
    • Ekins, S.1    Williams, A.J.2
  • 91
    • 79953694249 scopus 로고    scopus 로고
    • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial "hits" and drugs
    • S. Ekins, and A.J. Williams Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial "hits" and drugs MedChemComm 1 2010 325 330
    • (2010) MedChemComm , vol.1 , pp. 325-330
    • Ekins, S.1    Williams, A.J.2
  • 92
    • 84871926404 scopus 로고    scopus 로고
    • Smartsfilter
    • Smartsfilter, available at: http://pasilla.health.unm.edu/tomcat/biocomp/ smartsfilter
  • 93
    • 0033194752 scopus 로고    scopus 로고
    • Strategic pooling of compounds for high-throughput screening
    • M. Hann Strategic pooling of compounds for high-throughput screening J. Chem. Inf. Comput. Sci. 39 1999 897 902
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 897-902
    • Hann, M.1
  • 94
    • 33846078171 scopus 로고    scopus 로고
    • Identification and evaluation of molecular properties related to preclinical optimization and clinical fate
    • J.F. Blake Identification and evaluation of molecular properties related to preclinical optimization and clinical fate Med. Chem. 1 2005 649 655
    • (2005) Med. Chem. , vol.1 , pp. 649-655
    • Blake, J.F.1
  • 95
    • 0037566356 scopus 로고    scopus 로고
    • Examination of the computed molecular properties of compounds selected for clinical development
    • J.F. Blake Examination of the computed molecular properties of compounds selected for clinical development Biotechniques Suppl. 2003 16 20
    • (2003) Biotechniques , Issue.SUPPL. , pp. 16-20
    • Blake, J.F.1
  • 96
    • 77950571108 scopus 로고    scopus 로고
    • New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
    • J.B. Baell, and G.A. Holloway New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays J. Med. Chem. 53 2010 2719 2740
    • (2010) J. Med. Chem. , vol.53 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2
  • 97
    • 38149108462 scopus 로고    scopus 로고
    • Toxicological evaluation of thiol-reactive compounds identified using a la assay to detect reactive molecules by nuclear magnetic resonance
    • J.R. Huth Toxicological evaluation of thiol-reactive compounds identified using a la assay to detect reactive molecules by nuclear magnetic resonance Chem. Res. Toxicol. 20 2007 1752 1759
    • (2007) Chem. Res. Toxicol. , vol.20 , pp. 1752-1759
    • Huth, J.R.1
  • 98
    • 11844253252 scopus 로고    scopus 로고
    • ALARM NMR: A rapid and robust experimental method to detect reactive false positives in biochemical screens
    • J.R. Huth ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens J. Am. Chem. Soc. 127 2005 217 224
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 217-224
    • Huth, J.R.1
  • 99
    • 79961170425 scopus 로고    scopus 로고
    • Validating new tuberculosis computational models with public whole cell screening aerobic activity datasets
    • S. Ekins, and J.S. Freundlich Validating new tuberculosis computational models with public whole cell screening aerobic activity datasets Pharm. Res. 28 2011 1859 1869
    • (2011) Pharm. Res. , vol.28 , pp. 1859-1869
    • Ekins, S.1    Freundlich, J.S.2
  • 100
    • 79952466815 scopus 로고    scopus 로고
    • Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery
    • S. Ekins Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery Trends Microbiol. 19 2011 65 74
    • (2011) Trends Microbiol. , vol.19 , pp. 65-74
    • Ekins, S.1
  • 101
    • 77952326917 scopus 로고    scopus 로고
    • A collaborative database and computational models for tuberculosis drug discovery
    • S. Ekins A collaborative database and computational models for tuberculosis drug discovery Mol. Biosyst. 6 2010 840 851
    • (2010) Mol. Biosyst. , vol.6 , pp. 840-851
    • Ekins, S.1
  • 102
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • C.A. Lipinski Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Deliv. Rev. 23 1997 3 25
    • (1997) Adv. Drug Deliv. Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1
  • 103
    • 0037030653 scopus 로고    scopus 로고
    • Molecular properties that influence the oral bioavailability of drug candidates
    • D.F. Veber Molecular properties that influence the oral bioavailability of drug candidates J. Med. Chem. 45 2002 2615 2623
    • (2002) J. Med. Chem. , vol.45 , pp. 2615-2623
    • Veber, D.F.1
  • 104
    • 78649621062 scopus 로고    scopus 로고
    • A predictive ligand-based Bayesian model for human drug induced liver injury
    • S. Ekins A predictive ligand-based Bayesian model for human drug induced liver injury Drug Metab. Dispos. 38 2010 2302 2308
    • (2010) Drug Metab. Dispos. , vol.38 , pp. 2302-2308
    • Ekins, S.1
  • 105
    • 0037068532 scopus 로고    scopus 로고
    • Do structurally similar molecules have similar biological activity?
    • Y.C. Martin Do structurally similar molecules have similar biological activity? J. Med. Chem. 45 2002 4350 4358
    • (2002) J. Med. Chem. , vol.45 , pp. 4350-4358
    • Martin, Y.C.1
  • 106
    • 84871921053 scopus 로고    scopus 로고
    • Approved Drugs Mobile App
    • Approved Drugs Mobile App, available at: https://itunes.apple.com/us/app/ approved-drugs/id534198253
  • 107
    • 84866901540 scopus 로고    scopus 로고
    • Why open drug discovery needs four simple rules for licensing data and models
    • 10.1371/journal.pcbi.1002706 [Epub ahead of print]
    • A.J. Williams Why open drug discovery needs four simple rules for licensing data and models PLoS Comput. Biol. 2012 10.1371/journal.pcbi.1002706 [Epub ahead of print]
    • (2012) PLoS Comput. Biol.
    • Williams, A.J.1
  • 108
    • 80052189841 scopus 로고    scopus 로고
    • Minimum information about a bioactive entity (MIABE)
    • S. Orchard Minimum information about a bioactive entity (MIABE) Nat. Rev. Drug Discov. 10 2011 661 669
    • (2011) Nat. Rev. Drug Discov. , vol.10 , pp. 661-669
    • Orchard, S.1
  • 109
    • 84871928501 scopus 로고    scopus 로고
    • SMILES on Wikipedia
    • SMILES on Wikipedia, available at: http://en.wikipedia.org/wiki/SMILES
  • 110
    • 84871927110 scopus 로고    scopus 로고
    • InChI on Wikipedia
    • InChI on Wikipedia, available at: http://en.wikipedia.org/wiki/ International-Chemical-Identifier
  • 111
    • 84871928132 scopus 로고    scopus 로고
    • genenames
    • genenames, available at: http://www.genenames.org/
  • 112
    • 84871925523 scopus 로고    scopus 로고
    • Pistoia Alliance
    • Pistoia Alliance, available at: http://pistoiaalliance.org/
  • 113
    • 84871927965 scopus 로고    scopus 로고
    • Open PHACTS
    • Open PHACTS, available at: http://www.openphacts.org/


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.