메뉴 건너뛰기




Volumn 12, Issue 17, 2012, Pages 1896-1902

QSARs, data and error in the modern age of drug discovery

Author keywords

Drug discovery; Error analysis; High throughput screenings; Public databases; QSAR

Indexed keywords

ACCURACY; ANALYTICAL ERROR; ARTICLE; CHEMICAL ANALYSIS; DATA BASE; DRUG BINDING SITE; DRUG DESIGN; HIGH THROUGHPUT SCREENING; HUMAN; IC 50; LIGAND BINDING; MODEL; MOLECULAR DOCKING; NONHUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TOXICOLOGY;

EID: 84872223600     PISSN: 15680266     EISSN: 18734294     Source Type: Journal    
DOI: 10.2174/156802612804547380     Document Type: Article
Times cited : (35)

References (30)
  • 1
    • 84866682694 scopus 로고    scopus 로고
    • Public Domain Databases for Medicinal Chemistry
    • Nicola, G.; Liu, T.; Gilson, M.K. Public Domain Databases for Medicinal Chemistry. J. Med. Chem., 2012, 55, 6987-7002.
    • (2012) J. Med. Chem. , vol.55 , pp. 6987-7002
    • Nicola, G.1    Liu, T.2    Gilson, M.K.3
  • 4
    • 33846108633 scopus 로고    scopus 로고
    • BindingDB: A web-accessible database of experimentally determined protein-ligand binding affinities
    • Liu, T.; Lin, Y.; Wen, X.; Jorissen, R. N.; Gilson, M. K. BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic Acids Res., 2007, 35, D198-201.
    • (2007) Nucleic Acids Res. , vol.35
    • Liu, T.1    Lin, Y.2    Wen, X.3    Jorissen, R.N.4    Gilson, M.K.5
  • 6
    • 78049349961 scopus 로고    scopus 로고
    • Trust, but verify: On the importance of chemical structure curation in cheminformatics and QSAR modeling research
    • Fourches, D.; Muratov, E.; Tropsha, A. Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research. J. Chem. Inf. Model., 2010, 50, 1189-1204.
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 1189-1204
    • Fourches, D.1    Muratov, E.2    Tropsha, A.3
  • 7
    • 84862276184 scopus 로고    scopus 로고
    • The Experimental Uncertainty of Heterogeneous Public Ki Data
    • Kramer, C.; Kalliokoski, T.; Gedeck, P.; Vulpetti, A. The Experimental Uncertainty of Heterogeneous Public Ki Data. J. Med. Chem., 2012, 55, 5165-5173.
    • (2012) J. Med. Chem. , vol.55 , pp. 5165-5173
    • Kramer, C.1    Kalliokoski, T.2    Gedeck, P.3    Vulpetti, A.4
  • 8
    • 67949118928 scopus 로고    scopus 로고
    • How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR)
    • Dearden, J.C.; Cronin, M.T.D.; Kaiser, K.L.E. How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR). SAR QSAR Environ. Res., 2009, 20, 241-266.
    • (2009) SAR QSAR Environ. Res. , vol.20 , pp. 241-266
    • Dearden, J.C.1    Cronin, M.T.D.2    Kaiser, K.L.E.3
  • 9
    • 33846563409 scopus 로고    scopus 로고
    • Why Most Published Research Findings Are False
    • Ioannidis, J.P.A. Why Most Published Research Findings Are False. PLoS Medicine, 2005, 2, e124.
    • (2005) PLoS Medicine , vol.2
    • Ioannidis, J.P.A.1
  • 10
    • 84856383832 scopus 로고    scopus 로고
    • Privileged Scaffolds or Promiscuous Binders: A Comparative Study on Rhodanines and Related Heterocycles in Medicinal Chemistry
    • Mendgen, T.; Steuer, C.; Klein, C.D. Privileged Scaffolds or Promiscuous Binders: A Comparative Study on Rhodanines and Related Heterocycles in Medicinal Chemistry. J. Med. Chem., 2012, 55, 743-753.
    • (2012) J. Med. Chem. , vol.55 , pp. 743-753
    • Mendgen, T.1    Steuer, C.2    Klein, C.D.3
  • 11
    • 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
    • Baell, J.B.; Holloway, G.A. New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays. J. Med. Chem., 2010, 53, 2719-2740.
    • (2010) J. Med. Chem. , vol.53 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2
  • 15
    • 80052841737 scopus 로고    scopus 로고
    • A quality alert and call for improved curation of public chemistry databases
    • Williams, A.J.; Ekins, S. A quality alert and call for improved curation of public chemistry databases. Drug Discov. Today, 2011, 16, 747-750.
    • (2011) Drug Discov. Today , vol.16 , pp. 747-750
    • Williams, A.J.1    Ekins, S.2
  • 16
    • 3543145510 scopus 로고    scopus 로고
    • HERG binding specificity and binding site structure: Evidence from a fragment-based evolutionary computing SAR study
    • Bains, W.; Basman, A.; White, C. HERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study. Prog. Biophys. Mol. Biol., 2004, 86, 205-233.
    • (2004) Prog. Biophys. Mol. Biol. , vol.86 , pp. 205-233
    • Bains, W.1    Basman, A.2    White, C.3
  • 18
    • 84872239198 scopus 로고    scopus 로고
    • In silico prediction of in vivo toxicities (eTox)-The Innovative Medicines Initiative Approach
    • Steger-Hartmann, T.; Pognan, F.; Sanz, F.; Diaz, C.A. In silico prediction of in vivo toxicities (eTox)-The Innovative Medicines Initiative Approach. Tox. Lett., 2009, 189, Supplement, S258.
    • (2009) Tox. Lett. , vol.189 , Issue.SUPPL.
    • Steger-Hartmann, T.1    Pognan, F.2    Sanz, F.3    Diaz, C.A.4
  • 19
    • 84861338882 scopus 로고    scopus 로고
    • Translational Bioinformatics: Linking the Molecular World to the Clinical World
    • Altman, R.B. Translational Bioinformatics: Linking the Molecular World to the Clinical World. Clin. Pharmacol. Ther., 2012, 91, 994-1000.
    • (2012) Clin. Pharmacol. Ther. , vol.91 , pp. 994-1000
    • Altman, R.B.1
  • 21
    • 32344440237 scopus 로고    scopus 로고
    • Analysis of drug-induced effect patterns to link structure and side effects of medicines
    • Fliri, A.F.; Loging, W.T.; Thadeio, P.F.; Volkmann, R.A. Analysis of drug-induced effect patterns to link structure and side effects of medicines. Nat. Chem. Biol., 2005, 1, 389-397.
    • (2005) Nat. Chem. Biol. , vol.1 , pp. 389-397
    • Fliri, A.F.1    Loging, W.T.2    Thadeio, P.F.3    Volkmann, R.A.4
  • 22
    • 77949828659 scopus 로고    scopus 로고
    • Insolubility classification with accurate prediction probabilities using a MetaClassifier
    • Kramer, C.; Beck, B.; Clark, T. Insolubility classification with accurate prediction probabilities using a MetaClassifier. J. Chem. Inf. Model., 2010, 50, 404-414.
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 404-414
    • Kramer, C.1    Beck, B.2    Clark, T.3
  • 23
    • 52249114682 scopus 로고    scopus 로고
    • Limitations and lessons in the use of X-ray structural information in drug design
    • Davis, A.; Stgallay, S.; Kleywegt, G. Limitations and lessons in the use of X-ray structural information in drug design. Drug Discov. Today, 2008, 13, 831-841.
    • (2008) Drug Discov. Today , vol.13 , pp. 831-841
    • Davis, A.1    Stgallay, S.2    Kleywegt, G.3
  • 26
    • 0001752768 scopus 로고    scopus 로고
    • The Cambridge Structural Database: A quarter of a million crystal structures and rising
    • Allen, F.H. The Cambridge Structural Database: a quarter of a million crystal structures and rising. ActaCryst. B., 2002, 58, 380-388.
    • (2002) ActaCryst. B. , vol.58 , pp. 380-388
    • Allen, F.H.1
  • 28
    • 84864240960 scopus 로고    scopus 로고
    • Large-Scale QSAR in Target Prediction and Phenotypic HTS Assessment
    • Jenkins, J.L. Large-Scale QSAR in Target Prediction and Phenotypic HTS Assessment. Mol. Inf., 2012, 31, 508-514.
    • (2012) Mol. Inf. , vol.31 , pp. 508-514
    • Jenkins, J.L.1
  • 30
    • 84865527541 scopus 로고    scopus 로고
    • Navigating High-Dimensional Activity Landscapes: Design and Application of the Ligand-Target Differentiation Map
    • Iyer, P.; Dimova, D.; Vogt, M.; Bajorath, J. Navigating High-Dimensional Activity Landscapes: Design and Application of the Ligand-Target Differentiation Map. J. Chem. Inf. Model., 2012, 52, 1962-1969.
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 1962-1969
    • Iyer, P.1    Dimova, D.2    Vogt, M.3    Bajorath, J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.