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Volumn 48, Issue 6, 2008, Pages 1161-1166

Core trees and consensus fragment sequences for molecular representation and similarity analysis

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES;

EID: 47349111334     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800020s     Document Type: Article
Times cited : (5)

References (23)
  • 2
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. 1. Molecular frameworks
    • Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 1996, 39, 2887-2893.
    • (1996) J. Med. Chem , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 3
    • 0000131605 scopus 로고    scopus 로고
    • Chemical fragment generation and clustering software
    • Barnard, J. M.; Downs, G. M. Chemical fragment generation and clustering software. J. Chem. Inf. Comput. Sci. 1997, 37, 141-142.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 141-142
    • Barnard, J.M.1    Downs, G.M.2
  • 4
    • 0000892020 scopus 로고    scopus 로고
    • Clustering of large databases of compounds using MDL "keys" as structural descriptors
    • McGregor, M. J.; Paliai, P. V. Clustering of large databases of compounds using MDL "keys" as structural descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 443-448
    • McGregor, M.J.1    Paliai, P.V.2
  • 6
    • 0032058905 scopus 로고    scopus 로고
    • RECAP-retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
    • Lewell, X. Q.; Judd, D. B.; Watson, S. P.; Hann, M. M. RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Comput. Sci. 1998, 38, 511-522.
    • (1998) J. Chem. Inf. Comput. Sci , vol.38 , pp. 511-522
    • Lewell, X.Q.1    Judd, D.B.2    Watson, S.P.3    Hann, M.M.4
  • 7
    • 0023965741 scopus 로고    scopus 로고
    • Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
    • Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
  • 8
    • 18344367660 scopus 로고    scopus 로고
    • LINGO, an efficient holographic text based method to calculate properties and intermolecular similarities
    • Vidal, D.; Thormann, M.; Pons, M. LINGO, an efficient holographic text based method to calculate properties and intermolecular similarities. J. Chem. Inf. Model. 2005, 45, 386-393.
    • (2005) J. Chem. Inf. Model , vol.45 , pp. 386-393
    • Vidal, D.1    Thormann, M.2    Pons, M.3
  • 9
    • 33845722289 scopus 로고    scopus 로고
    • SMFREP: Predicting chemical activity from SMTLES
    • Karwath, A.; De Raedt, L. SMFREP: predicting chemical activity from SMTLES. J. Chem. Inf. Model. 2006, 46, 2432-2444.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 2432-2444
    • Karwath, A.1    De Raedt, L.2
  • 10
    • 33750381015 scopus 로고    scopus 로고
    • Assessment of molecular similarity from the analysis of randomly generated structural fragment populations
    • Batista, J.; Godden, J. W.; Bajorath, J. Assessment of molecular similarity from the analysis of randomly generated structural fragment populations. J. Chem. Inf. Model. 2006, 46, 1937-1944.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 1937-1944
    • Batista, J.1    Godden, J.W.2    Bajorath, J.3
  • 11
    • 34547678010 scopus 로고    scopus 로고
    • Mining of randomly generated molecular fragment populations uncovers activity-specific fragment hierarchies
    • Batista, J.; Bajorath, J. Mining of randomly generated molecular fragment populations uncovers activity-specific fragment hierarchies. J. Chem. Inf. Model. 2007, 47, 1405-1413.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 1405-1413
    • Batista, J.1    Bajorath, J.2
  • 12
    • 37249031865 scopus 로고    scopus 로고
    • Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores
    • Lounkine, E.; Batista, J.; Bajorath, J. Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores. J. Chem. Inf. Model. 2007, 47, 2113-2119.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 2113-2119
    • Lounkine, E.1    Batista, J.2    Bajorath, J.3
  • 13
    • 33846881583 scopus 로고    scopus 로고
    • Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations
    • Batista, J.; Bajorath, J. Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations. J. Chem. Inf. Model. 2007, 47, 59-68.
    • (2007) J. Chem. Inf. Model , vol.47 , pp. 59-68
    • Batista, J.1    Bajorath, J.2
  • 14
    • 13844312649 scopus 로고    scopus 로고
    • ZINC - a free database of commercially available compounds for virtual screening
    • Irwin, J. J.; Shoichet, B. K. ZINC - a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model. 2005, 45, 177-182.
    • (2005) J. Chem. Inf. Model , vol.45 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 15
    • 0014757386 scopus 로고
    • A general method applicable to the search for similarities in the amino acid sequence of two proteins
    • Needleman, S. B.; Wunsch, C. D. A general method applicable to the search for similarities in the amino acid sequence of two proteins. J. Mol. Biol. 1970, 48, 443-453.
    • (1970) J. Mol. Biol , vol.48 , pp. 443-453
    • Needleman, S.B.1    Wunsch, C.D.2
  • 17
    • 0027968068 scopus 로고
    • CLUSTAL W: Improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice
    • Thompson, J. D.; Higgins, D. G.; Gibson, T. B. CLUSTAL W: improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice. Nucleic Acids Res. 1994, 29, 4673-4680.
    • (1994) Nucleic Acids Res , vol.29 , pp. 4673-4680
    • Thompson, J.D.1    Higgins, D.G.2    Gibson, T.B.3
  • 18
    • 0038170311 scopus 로고    scopus 로고
    • Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
    • Schuffenhauer, A.; Floersheim, P.; Acklin, P.; Jacoby, E. Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. J. Chem. Inf. Comput. Sci. 2003, 43, 391-405.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 391-405
    • Schuffenhauer, A.1    Floersheim, P.2    Acklin, P.3    Jacoby, E.4
  • 20
    • 85128246830 scopus 로고    scopus 로고
    • Geppert, H.; Horváth, T.; Gärtner, T.; Wrobel, S.; Bajorath, J. Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds. J. Chem. Inf. Model. 2008, in press.
    • Geppert, H.; Horváth, T.; Gärtner, T.; Wrobel, S.; Bajorath, J. Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds. J. Chem. Inf. Model. 2008, in press.
  • 21
    • 47349129448 scopus 로고    scopus 로고
    • Molecular Drug Data Report (MDDR). Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
    • Molecular Drug Data Report (MDDR). Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
  • 22
    • 47349090584 scopus 로고    scopus 로고
    • Comprehensive Medicinal Chemistry Database (CMC-3D), Version 99.1; Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
    • Comprehensive Medicinal Chemistry Database (CMC-3D), Version 99.1; Elsevier MDL: San Leandro, CA. http://www.mdl.com (accessed Sep 1, 2006).
  • 23
    • 0039700206 scopus 로고    scopus 로고
    • Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
    • Xue, L.; Godden, J. W.; Gao, H.; Bajorath, J. Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis. J. Chem. Inf. Comput. Sci. 1999, 39, 699-704.
    • (1999) J. Chem. Inf. Comput. Sci , vol.39 , pp. 699-704
    • Xue, L.1    Godden, J.W.2    Gao, H.3    Bajorath, J.4


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