메뉴 건너뛰기




Volumn 9, Issue , 2013, Pages 113-121

LigandBox: A database for 3D structures of chemical compounds

Author keywords

Drug; Maximum common substructure; Molecular docking; Virtual screening

Indexed keywords


EID: 84881291627     PISSN: None     EISSN: 13492942     Source Type: Journal    
DOI: 10.2142/biophysics.9.113     Document Type: Article
Times cited : (26)

References (30)
  • 1
    • 44649133861 scopus 로고    scopus 로고
    • A perspective of publicly accessible/open-access chemistry database
    • Williams, A. J. A perspective of publicly accessible/open-access chemistry database. Drug Discovery Today 13, 495-501 (2008).
    • (2008) Drug Discovery Today , vol.13 , pp. 495-501
    • Williams, A.J.1
  • 2
    • 84859201409 scopus 로고    scopus 로고
    • Chemistry's web of data expands
    • Noorden, R. V. Chemistry's web of data expands. Nature 483, 524 (2012).
    • (2012) Nature , vol.483 , pp. 524
    • Noorden, R.V.1
  • 3
    • 67849104638 scopus 로고    scopus 로고
    • PubChem: A public information system for analyzing bioac-tivities of small molecules
    • Wang, Y., Xiao, J., Suzek, T. O., Zhang, J. & Bryant, S. H. PubChem: A public information system for analyzing bioac-tivities of small molecules. Nucleic Acids Res. 37, W623-W633 (2009).
    • (2009) Nucleic Acids Res , vol.37
    • Wang, Y.1    Xiao, J.2    Suzek, T.O.3    Zhang, J.4    Bryant, S.H.5
  • 5
    • 11144323163 scopus 로고    scopus 로고
    • Virtual screening of chemical libraries
    • Shoichet, B.K. Virtual screening of chemical libraries. Nature 432, 862-865 (2004).
    • (2004) Nature , vol.432 , pp. 862-865
    • Shoichet, B.K.1
  • 6
    • 70349768241 scopus 로고    scopus 로고
    • Docking and chemoinformatic screens for new ligands and targets
    • Kolb, P., Ferreira, R. S., Irwin, J. J. & Shoichet, B. K. Docking and chemoinformatic screens for new ligands and targets. Cur. Opn. Biotech. 20, 429-436 (2009).
    • (2009) Cur. Opn. Biotech , vol.20 , pp. 429-436
    • Kolb, P.1    Ferreira, R.S.2    Irwin, J.J.3    Shoichet, B.K.4
  • 8
    • 84856385436 scopus 로고    scopus 로고
    • B.O. Established and emerging trends in computational drug discovery in the structural genomics era
    • Taboureau, O., Baell, J. B., Fernandez-Recio, J. & Villoutreix, B.O. Established and emerging trends in computational drug discovery in the structural genomics era. Chem. Biol. 19, 29-41 (2012).
    • (2012) Chem. Biol , vol.19
    • Taboureau, O.1    Baell, J.B.2    Fernandez-Recio, J.3    Villoutreix4
  • 9
    • 77749298913 scopus 로고    scopus 로고
    • Advanced in-silico drug screening to achieve high hit ratio-Development of 3D-compound database-
    • Fukunishi, Y., Sugihara, Y., Mikami, Y., Sakai, K., Kusudo, H. & Nakamura, H. Advanced in-silico drug screening to achieve high hit ratio-Development of 3D-compound database-. Synthesiology 2, 64-72 (2009).
    • (2009) Synthesiology , vol.2 , pp. 64-72
    • Fukunishi, Y.1    Sugihara, Y.2    Mikami, Y.3    Sakai, K.4    Kusudo, H.5    Nakamura, H.6
  • 12
    • 24944576105 scopus 로고    scopus 로고
    • Similarities among receptor pockets and among compounds: Analysis and application to in silico ligand screening
    • Fukunishi, Y., Mikami, Y. & Nakamura, H. Similarities among receptor pockets and among compounds: Analysis and application to in silico ligand screening. J. Mol. Graph. Model. 24, 34-35 (2005).
    • (2005) J. Mol. Graph. Model , vol.24 , pp. 34-35
    • Fukunishi, Y.1    Mikami, Y.2    Nakamura, H.3
  • 13
    • 13844312649 scopus 로고    scopus 로고
    • ZINC-a free database of commercially available compounds for virtual screening
    • Irwin, J. I. & Shoichet, B. K. ZINC-a free database of commercially available compounds for virtual screening. J. Chem. Info. Model. 45, 177-182 (2005).
    • (2005) J. Chem. Info. Model , vol.45 , pp. 177-182
    • Irwin, J.I.1    Shoichet, B.K.2
  • 16
    • 77957894400 scopus 로고    scopus 로고
    • CoCoCo: A free suite of multiconformational chemical databases for high-throughput virtual screening purposes
    • Del Rio, A., Barbosa, A.J. M., Caporuscio, F. & Mangiatordi, G. F. CoCoCo: A free suite of multiconformational chemical databases for high-throughput virtual screening purposes. Mol. BioSyst. 6, 2122-2128 (2010).
    • (2010) Mol. BioSyst , vol.6 , pp. 2122-2128
    • Del Rio, A.1    Barbosa, A.J.M.2    Caporuscio, F.3    Mangiatordi, G.F.4
  • 18
    • 0000490166 scopus 로고
    • From atoms and bonds to three-dimensional atomic coordinates: Automatic model builders
    • Sadowski, J. & Gasteiger, J. From atoms and bonds to three-dimensional atomic coordinates: Automatic model builders. Chem. Rev. 93, 2567-2581 (1993).
    • (1993) Chem. Rev , vol.93 , pp. 2567-2581
    • Sadowski, J.1    Gasteiger, J.2
  • 19
    • 77951986384 scopus 로고    scopus 로고
    • Conformer generation with OMEGA: Algorithm and validation using high quality structures from the protein databank and Cambridge structure database
    • Hawkins, P. C. D., Skillman, G., Warren, G. L., Ellingson, B.A. & Stahl, M. T. Conformer generation with OMEGA: Algorithm and validation using high quality structures from the protein databank and Cambridge structure database. J. Chem. Info. Model. 50, 572-584 (2010).
    • (2010) J. Chem. Info. Model , vol.50 , pp. 572-584
    • Hawkins, P.C.D.1    Skillman, G.2    Warren, G.L.3    Ellingson, B.A.4    Stahl, M.T.5
  • 20
    • 80051966794 scopus 로고    scopus 로고
    • Build-up algorithm for atomic correspondence between chemical structures
    • Kawabata, T. Build-up algorithm for atomic correspondence between chemical structures. J. Chem. Info. Model. 51, 1775-1787 (2011).
    • (2011) J. Chem. Info. Model , vol.51 , pp. 1775-1787
    • Kawabata, T.1
  • 21
    • 84858983547 scopus 로고    scopus 로고
    • KEGG for integration and interpretation of large-scale molecular data sets
    • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M. & Tanabe, M. KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 34, D109-D114 (2012).
    • (2012) Nucleic Acids Res , vol.34
    • Kanehisa, M.1    Goto, S.2    Sato, Y.3    Furumichi, M.4    Tanabe, M.5
  • 23
    • 79960239942 scopus 로고    scopus 로고
    • Definition of drug-likeness for compound affinity
    • Fukunishi, Y. & Nakamura, H. Definition of drug-likeness for compound affinity. J. Chem. Info. Model. 51, 1012-1016 (2011).
    • (2011) J. Chem. Info. Model , vol.51 , pp. 1012-1016
    • Fukunishi, Y.1    Nakamura, H.2
  • 26
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. 2
    • Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. 2. J. Chem. Inf.Comput. Sci. 28, 31-36 (1988).
    • (1988) J. Chem. Inf.Comput. Sci , vol.28 , pp. 31-36
    • Weininger, D.1
  • 28
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definition and applications
    • Carhart, R. E., Smith, H. S. & Venkataraghavan, R. Atom pairs as molecular features in structure-activity studies: Definition and applications. J. Chem. Inf. Comput. Sci. 25, 64-73 (1985).
    • (1985) J. Chem. Inf. Comput. Sci , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, H.S.2    Venkataraghavan, R.3
  • 29
    • 78149241414 scopus 로고    scopus 로고
    • Molecular structure input on the web
    • Ertl, P. Molecular structure input on the web. J. Cheminfo. 2, 1 (2010).
    • (2010) J. Cheminfo , vol.2 , pp. 1
    • Ertl, P.1
  • 30
    • 76249106208 scopus 로고    scopus 로고
    • Let's not forget tautomers
    • Martin, Y. C. Let's not forget tautomers. J. Comput. Aided. Mol. Des. 23, 693-704 (2009).
    • (2009) J. Comput. Aided. Mol. Des , vol.23 , pp. 693-704
    • Martin, Y.C.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.