메뉴 건너뛰기




Volumn 42, Issue D1, 2014, Pages

The ChEMBL bioactivity database: An update

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; BIOLOGICAL ACTIVITY; CHEMBL DATABASE; CHEMICAL DATABASE; CLINICAL DEVELOPMENT PLAN; COMPUTER INTERFACE; DATA ANALYSIS; DRUG TARGETING; PRIORITY JOURNAL; PROTEIN TARGETING; STRUCTURE ACTIVITY RELATION; UNITED STATES; WEB BROWSER; BINDING SITE; CHEMISTRY; DRUG DEVELOPMENT; DRUG EFFECTS; HUMAN; INTERNET; ACCESS TO INFORMATION; AMINO ACID SEQUENCE; CHEMBL; DRUG DATABASE; DRUG EFFICACY; DRUG PROTEIN BINDING; LIPOPHILICITY; MOLECULAR WEIGHT; PROTEIN INTERACTION;

EID: 84891762026     PISSN: 03051048     EISSN: 13624962     Source Type: Journal    
DOI: 10.1093/nar/gkt1031     Document Type: Article
Times cited : (1275)

References (40)
  • 2
    • 84864240231 scopus 로고    scopus 로고
    • Extending the activity cliff concept: Structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database
    • Hu, Y. and Bajorath, J. (2012) Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database. J. Chem. Inf. Model., 52, 1806-1811.
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 1806-1811
    • Hu, Y.1    Bajorath, J.2
  • 4
    • 84875459673 scopus 로고    scopus 로고
    • SwissBioisostere: A database of molecular replacements for ligand design
    • Wirth, M., Zoete, V., Michielin, O. and Sauer, W.H. (2013) SwissBioisostere: a database of molecular replacements for ligand design. Nucleic Acids Res., 41, D1137-D1143.
    • (2013) Nucleic Acids Res. , vol.41
    • Wirth, M.1    Zoete, V.2    Michielin, O.3    Sauer, W.H.4
  • 9
    • 84878524611 scopus 로고    scopus 로고
    • U.S. Department of Health and Human Services. 33rd edn. U.S. Department of Health and Human Services, Washington, D.C, USA
    • U.S. Department of Health and Human Services. (2013) Approved Drug Products with Therapeutic Equivalence Evaluations. 33rd edn. U.S. Department of Health and Human Services, Washington, D.C, USA.
    • (2013) Approved Drug Products with Therapeutic Equivalence Evaluations
  • 13
    • 84861904136 scopus 로고    scopus 로고
    • Liver-stage malaria parasites vulnerable to diverse chemical scaffolds
    • Derbyshire, E.R., Prudencio, M., Mota, M.M. and Clardy, J. (2012) Liver-stage malaria parasites vulnerable to diverse chemical scaffolds. Proc. Natl Acad. Sci. USA, 109, 8511-8516.
    • (2012) Proc. Natl Acad. Sci. USA , vol.109 , pp. 8511-8516
    • Derbyshire, E.R.1    Prudencio, M.2    Mota, M.M.3    Clardy, J.4
  • 15
    • 84875619719 scopus 로고    scopus 로고
    • A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery
    • Gao, Y., Davies, S.P., Augustin, M., Woodward, A., Patel, U.A., Kovelman, R. and Harvey, K.J. (2013) A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery. Biochem. J., 451, 313-328.
    • (2013) Biochem. J. , vol.451 , pp. 313-328
    • Gao, Y.1    Davies, S.P.2    Augustin, M.3    Woodward, A.4    Patel, U.A.5    Kovelman, R.6    Harvey, K.J.7
  • 16
    • 84874698093 scopus 로고    scopus 로고
    • Profile of the GSK published protein kinase inhibitor set across ATP-dependent and-independent luciferases: Implications for reporter-gene assays
    • Dranchak, P., MacArthur, R., Guha, R., Zuercher, W.J., Drewry, D.H., Auld, D.S. and Inglese, J. (2013) Profile of the GSK published protein kinase inhibitor set across ATP-dependent and-independent luciferases: implications for reporter-gene assays. PLoS One, 8, e57888.
    • (2013) PLoS One , vol.8
    • Dranchak, P.1    MacArthur, R.2    Guha, R.3    Zuercher, W.J.4    Drewry, D.H.5    Auld, D.S.6    Inglese, J.7
  • 19
    • 41649088186 scopus 로고    scopus 로고
    • Novel 16-membered macrolides modified at C-12 and C-13 positions of midecamycin A1 and miokamycin. Part 1: Synthesis and evaluation of 12, 13-carbamate and 12-arylalkylamino-13-hydroxy analogues
    • Miura, T., Kurihara, K., Furuuchi, T., Yoshida, T. and Ajito, K. (2008) Novel 16-membered macrolides modified at C-12 and C-13 positions of midecamycin A1 and miokamycin. Part 1: Synthesis and evaluation of 12, 13-carbamate and 12-arylalkylamino-13-hydroxy analogues. Bioorg. Med. Chem., 16, 3985-4002.
    • (2008) Bioorg. Med. Chem. , vol.16 , pp. 3985-4002
    • Miura, T.1    Kurihara, K.2    Furuuchi, T.3    Yoshida, T.4    Ajito, K.5
  • 20
    • 17644409999 scopus 로고    scopus 로고
    • Transporter database, TP-Search: A web-accessible comprehensive database for research in pharmacokinetics of drugs
    • Ozawa, N., Shimizu, T., Morita, R., Yokono, Y., Ochiai, T., Munesada, K., Ohashi, A., Aida, Y., Hama, Y., Taki, K. et al. (2004) Transporter database, TP-Search: a web-accessible comprehensive database for research in pharmacokinetics of drugs. Pharm. Res., 21, 2133-2134.
    • (2004) Pharm. Res. , vol.21 , pp. 2133-2134
    • Ozawa, N.1    Shimizu, T.2    Morita, R.3    Yokono, Y.4    Ochiai, T.5    Munesada, K.6    Ohashi, A.7    Aida, Y.8    Hama, Y.9    Taki, K.10
  • 22
    • 84891797757 scopus 로고    scopus 로고
    • The United States Pharmacopeial Convention. 46th edn. The United States Pharmacopeial Convention, Rockville, MD, USA
    • The United States Pharmacopeial Convention. (2010) USP Dictionary of USAN and International Drug Names. 46th edn. The United States Pharmacopeial Convention, Rockville, MD, USA.
    • (2010) USP Dictionary of USAN and International Drug Names
  • 23
    • 77954266357 scopus 로고    scopus 로고
    • WHO Collaborating Centre for Drug Statistics Methodology. 16th edn. WHO Collaborating Centre for Drug Statistics Methodology, Oslo
    • WHO Collaborating Centre for Drug Statistics Methodology. (2012) Guidelines for ATC Classification and DDD Assignment 2013. 16th edn. WHO Collaborating Centre for Drug Statistics Methodology, Oslo.
    • (2012) Guidelines for ATC Classification and DDD Assignment 2013
  • 24
    • 84877930051 scopus 로고    scopus 로고
    • Mapping small molecule binding data to structural domains
    • Kruger, F.A., Rostom, R. and Overington, J.P. (2012) Mapping small molecule binding data to structural domains. BMC Bioinformatics, 13(Suppl. 17), S11.
    • (2012) BMC Bioinformatics , vol.13 , Issue.SUPPL. 17
    • Kruger, F.A.1    Rostom, R.2    Overington, J.P.3
  • 25
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C.A., Lombardo, F., Dominy, B.W. and Feeney, P.J. (2001) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev., 46, 3-26.
    • (2001) Adv. Drug Deliv. Rev. , vol.46 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 26
    • 0141726877 scopus 로고    scopus 로고
    • A 'rule of three' for fragment-based lead discovery?
    • Congreve, M., Carr, R., Murray, C. and Jhoti, H. (2003) A 'rule of three' for fragment-based lead discovery? Drug Discov. Today, 8, 876-877.
    • (2003) Drug Discov. Today , vol.8 , pp. 876-877
    • Congreve, M.1    Carr, R.2    Murray, C.3    Jhoti, H.4
  • 28
    • 1942453243 scopus 로고    scopus 로고
    • Ligand efficiency: A useful metric for lead selection
    • Hopkins, A.L., Groom, C.R. and Alex, A. (2004) Ligand efficiency: a useful metric for lead selection. Drug Discov. Today, 9, 430-431.
    • (2004) Drug Discov. Today , vol.9 , pp. 430-431
    • Hopkins, A.L.1    Groom, C.R.2    Alex, A.3
  • 29
    • 17044403086 scopus 로고    scopus 로고
    • Ligand efficiency indices as guideposts for drug discovery
    • Abad-Zapatero, C. and Metz, J.T. (2005) Ligand efficiency indices as guideposts for drug discovery. Drug Discov. Today, 10, 464-469.
    • (2005) Drug Discov. Today , vol.10 , pp. 464-469
    • Abad-Zapatero, C.1    Metz, J.T.2
  • 30
    • 35748934487 scopus 로고    scopus 로고
    • The influence of drug-like concepts on decision-making in medicinal chemistry
    • Leeson, P.D. and Springthorpe, B. (2007) The influence of drug-like concepts on decision-making in medicinal chemistry. Nat. Rev. Drug Discov., 6, 881-890.
    • (2007) Nat. Rev. Drug Discov. , vol.6 , pp. 881-890
    • Leeson, P.D.1    Springthorpe, B.2
  • 31
    • 84862276184 scopus 로고    scopus 로고
    • The experimental uncertainty of heterogeneous public K(i) data
    • Kramer, C., Kalliokoski, T., Gedeck, P. and Vulpetti, A. (2012) The experimental uncertainty of heterogeneous public K(i) data. J. Med. Chem., 55, 5165-5173.
    • (2012) J. Med. Chem. , vol.55 , pp. 5165-5173
    • Kramer, C.1    Kalliokoski, T.2    Gedeck, P.3    Vulpetti, A.4
  • 32
    • 84879938724 scopus 로고    scopus 로고
    • JSME: A free molecule editor in JavaScript
    • Bienfait, B. and Ertl, P. (2013) JSME: a free molecule editor in JavaScript. J. Cheminform., 5, 24.
    • (2013) J. Cheminform. , vol.5 , pp. 24
    • Bienfait, B.1    Ertl, P.2
  • 34
    • 84874724662 scopus 로고    scopus 로고
    • Update on activities at the Universal Protein Resource (UniProt) in 2013
    • The Uniprot Consortium.
    • The Uniprot Consortium. (2013) Update on activities at the Universal Protein Resource (UniProt) in 2013. Nucleic Acids Res., 41, D43-D47.
    • (2013) Nucleic Acids Res. , vol.41
  • 35
    • 77954089850 scopus 로고    scopus 로고
    • Document clustering of scientific texts using citation contexts
    • Aljaber, B.S., Stokes, N., Bailey, J. and Pei, J. (2010) Document clustering of scientific texts using citation contexts. Inf. Retr., 13, 101-131.
    • (2010) Inf. Retr. , vol.13 , pp. 101-131
    • Aljaber, B.S.1    Stokes, N.2    Bailey, J.3    Pei, J.4
  • 37
    • 5344244908 scopus 로고    scopus 로고
    • Chemical similarity searching
    • Willett, P. (1998) Chemical similarity searching. J. Chem. Inf. Comput. Sci., 38, 983-996.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 983-996
    • Willett, P.1
  • 38
    • 79959471969 scopus 로고    scopus 로고
    • BioAssay Ontology (BAO): A semantic description of bioassays and high-throughput screening results
    • Visser, U., Abeyruwan, S., Vempati, U., Smith, R.P., Lemmon, V. and Schurer, S.C. (2011) BioAssay Ontology (BAO): a semantic description of bioassays and high-throughput screening results. BMC Bioinformatics, 12, 257.
    • (2011) BMC Bioinformatics , vol.12 , pp. 257
    • Visser, U.1    Abeyruwan, S.2    Vempati, U.3    Smith, R.P.4    Lemmon, V.5    Schurer, S.C.6
  • 39
    • 84876480749 scopus 로고    scopus 로고
    • The Units Ontology: A tool for integrating units of measurement in science
    • Gkoutos, G.V., Schofield, P.N. and Hoehndorf, R. (2012) The Units Ontology: a tool for integrating units of measurement in science. Database, 2012, bas033.
    • (2012) Database , vol.2012
    • Gkoutos, G.V.1    Schofield, P.N.2    Hoehndorf, R.3
  • 40
    • 80053450964 scopus 로고    scopus 로고
    • The chemical information ontology: Provenance and disambiguation for chemical data on the biological semantic web
    • Hastings, J., Chepelev, L., Willighagen, E., Adams, N., Steinbeck, C. and Dumontier, M. (2011) The chemical information ontology: provenance and disambiguation for chemical data on the biological semantic web. PLoS One, 6, e25513.
    • (2011) PLoS One , vol.6
    • Hastings, J.1    Chepelev, L.2    Willighagen, E.3    Adams, N.4    Steinbeck, C.5    Dumontier, M.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.