메뉴 건너뛰기




Volumn 55, Issue 3, 2012, Pages 1215-1226

Directed R-group combination graph: A methodology to uncover structure-activity relationship patterns in a series of analogues

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOUND;

EID: 84856863633     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm201362h     Document Type: Article
Times cited : (16)

References (11)
  • 1
    • 78649844432 scopus 로고    scopus 로고
    • Activity Landscape Representations for Structure-Activity Relationship Analysis
    • Wassermann, A. M.; Wawer, M.; Bajorath, J. Activity Landscape Representations for Structure-Activity Relationship Analysis J. Med. Chem. 2010, 53, 8209-8223
    • (2010) J. Med. Chem. , vol.53 , pp. 8209-8223
    • Wassermann, A.M.1    Wawer, M.2    Bajorath, J.3
  • 2
    • 0032833937 scopus 로고    scopus 로고
    • Visual Exploration of HTS Databases: Bridging the Gap between Chemistry and Biology
    • Ahlberg, C. Visual Exploration of HTS Databases: Bridging the Gap between Chemistry and Biology Drug Discovery Today 1999, 4, 270-485
    • (1999) Drug Discovery Today , vol.4 , pp. 270-485
    • Ahlberg, C.1
  • 3
    • 77955510556 scopus 로고    scopus 로고
    • Data Structures and Computational Tools for the Extraction of SAR Information from Large Compound Sets
    • Wawer, M.; Lounkine, E.; Wassermann, A. M.; Bajorath, J. Data Structures and Computational Tools for the Extraction of SAR Information From Large Compound Sets Drug Discovery Today 2010, 15, 630-639
    • (2010) Drug Discovery Today , vol.15 , pp. 630-639
    • Wawer, M.1    Lounkine, E.2    Wassermann, A.M.3    Bajorath, J.4
  • 5
    • 79959746718 scopus 로고    scopus 로고
    • Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series
    • Agrafiotis, D. K.; Wiener, J. J. M.; Skalkin, A.; Kolpak, J. Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series J. Chem. Inf. Model. 2011, 51, 1122-1131
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 1122-1131
    • Agrafiotis, D.K.1    Wiener, J.J.M.2    Skalkin, A.3    Kolpak, J.4
  • 6
    • 66249139526 scopus 로고    scopus 로고
    • Exploration of Structure-Activity Relationship Determinants in Analogue Series
    • Peltason, L.; Weskamp, N.; Teckentrup, A.; Bajorath, J. Exploration of Structure-Activity Relationship Determinants in Analogue Series J. Med. Chem. 2009, 52, 3212-3224
    • (2009) J. Med. Chem. , vol.52 , pp. 3212-3224
    • Peltason, L.1    Weskamp, N.2    Teckentrup, A.3    Bajorath, J.4
  • 7
    • 80051969453 scopus 로고    scopus 로고
    • OpenEye Scientific Software Inc. Santa Fe, NM
    • OEChem TK version 1.7.4.3; OpenEye Scientific Software Inc., Santa Fe, NM, 2010.
    • (2010) OEChem TK Version 1.7.4.3
  • 8
    • 0023965741 scopus 로고
    • SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules
    • 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 (Pubitemid 18574254)
    • (1988) Journal of Chemical Information and Computer Sciences , vol.28 , Issue.1 , pp. 31-36
    • Weininger, D.1
  • 9
    • 84856897481 scopus 로고    scopus 로고
    • Java Universal Network/Graph Framework version 2.0.1; (accessed July 4)
    • Java Universal Network/Graph Framework version 2.0.1; http://jung.sourcefourge.net/ (accessed July 4, 2011)
    • (2011)
  • 10
    • 84856889783 scopus 로고    scopus 로고
    • ChemblDB. (accessed July 28)
    • ChemblDB. http://www.ebi.ac.uk/chembl/ (accessed July 28, 2011)
    • (2011)
  • 11
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. 1. Molecular frameworks
    • DOI 10.1021/jm9602928
    • Bemis, G. W.; Murcko, M. A. The Properties of Known Drugs. 1. Molecular Frameworks J. Med. Chem. 1996, 39, 2887-2893 (Pubitemid 26251026)
    • (1996) Journal of Medicinal Chemistry , vol.39 , Issue.15 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.