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Volumn 62, Issue 1-2, 2008, Pages 23-28

Lead-discovery of bis-aromatic alkynes: A novel class of herbicides

(28)  Glock, Jutta a   Allen, James a   Niderman, Thierry a   Haas, Hans Ulrich a   Chollet, Renold a   Eberle, Martin b   Renold, Peter a   Lutz, William a   Ehrler, Jürg c   Valentini, Marian d   Walti, Markus a   Sieger, Evelyne a   Vettiger, Thomas a   Brunner, Hans a   Penzotti, Julie E e   Grootenhuis, Peter D J f   Bondy, Steven g   Comer, Daniel D e   Cheng, Soan e   Steiger, Arthur a   more..


Author keywords

Agrochemicals; Alkyne template; Combinatorial chemistry; Discovery; Sonogashira coupling

Indexed keywords


EID: 40849134269     PISSN: 00094293     EISSN: None     Source Type: Journal    
DOI: 10.2533/chimia.2008.23     Document Type: Article
Times cited : (4)

References (35)
  • 1
    • 36749039121 scopus 로고    scopus 로고
    • S. F. Donovan in ACS Symposium Series, 948, 'Synthesis and Chemistry of Agrochemicals VIT, American Chemical Society, 2007, pp.7-22.
    • S. F. Donovan in ACS Symposium Series, 948, 'Synthesis and Chemistry of Agrochemicals VIT, American Chemical Society, 2007, pp.7-22.
  • 9
    • 4644311740 scopus 로고    scopus 로고
    • Major Synthetic Routes for Modern Herbicide Classes and Agrochemical Characteristics
    • Eds. P. Boeger, K. Wakabayashi, K. Hirai, Springer-Verlag, Berlin, Germany
    • a) K. Hirai, A. Uchida, R. Ohno, 'Major Synthetic Routes for Modern Herbicide Classes and Agrochemical Characteristics', in 'Herbicide Classes in Development', Eds. P. Boeger, K. Wakabayashi, K. Hirai, Springer-Verlag, Berlin, Germany, 2002, pp.179-289;
    • (2002) Herbicide Classes in Development , pp. 179-289
    • Hirai, K.1    Uchida, A.2    Ohno, R.3
  • 12
    • 40849123009 scopus 로고
    • CombiChem Inc, Molecular Design Group, Palo Alto, USA;
    • a) CombiChem Inc., Molecular Design Group, 1804 Embarcadero Road, Suite 201, Palo Alto, 94303, USA;
    • (1804) Embarcadero Road, Suite 201 , pp. 94303
  • 13
    • 40849131963 scopus 로고    scopus 로고
    • A molecular 'signature' was created for each molecule by generating a full conformational model using CONAN,[11] and then mapping the presence or absence of all 2, 3, and 4-point pharmacophores that are present in a molecule's conformers into a single bit string. Thus, each bit in this string corresponds to a particular pharmacophore that the molecule is able to present to a receptor (bit, 1) or not (bit, 0, Flexible, feature-rich molecules may be able to present thousands of different pharmacophores. To select the subset of all pharmacophore hypotheses potentially associated with herbicidal activity, the signatures of all compounds (active and inactive) were systematically analyzed in the context of their associated activity data. The hypotheses were then ranked based on their ability to discriminate between actives and inactives across the entire data set. The ranking criterion used was 'information content, 12] a function of both the active and inactive c
    • [14] For each template library design, monomer analogs of active compounds were forced into the design to address specific SAR questions. A second set of monomers were computational selected using informative design from a subset of monomers prevalent in model-matching virtual library compounds. Additional monomers were computationally selected to further explore the chemical space of each template. The result of this design method is a selection of molecules whose combination of on-bits (accessible pharmacophores) and off-bits (inaccessible pharmacophores) in their molecular signatures systematically investigates the pharmacophore hypotheses combined with compounds selected to address specific SAR questions.
  • 35
    • 33748797839 scopus 로고    scopus 로고
    • Molecular Variations Based on Isosteric Replacements
    • Ed. C. G. Wermuth, 2nd edition, Elsevier, London, UK
    • C. G. Wermuth, J. de la Fontaine, 'Molecular Variations Based on Isosteric Replacements', in 'Practice of Medicinal Chemistry', Ed. C. G. Wermuth, 2nd edition, Elsevier, London, UK, 2003, pp. 189-214.
    • (2003) Practice of Medicinal Chemistry , pp. 189-214
    • Wermuth, C.G.1    de la Fontaine, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.