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Volumn 18, Issue 21, 2010, Pages 7380-7391

Towards a systematic characterization of the antiprotozoal activity landscape of benzimidazole derivatives

Author keywords

Activity cliffs; Giardia; Molecular similarity; SAS maps; Structure activity relationships; Trichomonas

Indexed keywords

BENZIMIDAZOLE DERIVATIVE;

EID: 77957991633     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2010.09.019     Document Type: Article
Times cited : (57)

References (43)
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    • Conformational analysis for molecules with rotatable bonds was conducted by means of systematic search with torsions of 60° using MMFF94 force field. Equilibrium geometry calculations were carried out for the minimum energy conformer using PM3 semiempirical method
    • Conformational analysis for molecules with rotatable bonds was conducted by means of systematic search with torsions of 60° using MMFF94 force field. Equilibrium geometry calculations were carried out for the minimum energy conformer using PM3 semiempirical method.
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    • version 2002, Wavefunction, Irvine, CA (accessedAugust,2010)
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    • A similar term, 'R-hopping' was proposed by Prof. Jürgen Bajorath (personal communication)
    • A similar term, 'R-hopping' was proposed by Prof. Jürgen Bajorath (personal communication).
  • 40
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    • The only exception were regions II and III of the SAS map for T. vaginalis obtained with TGD; both regions have similar population
    • The only exception were regions II and III of the SAS map for T. vaginalis obtained with TGD; both regions have similar population.
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    • By analogy with the SAS maps, consensus SAS maps could be analyzed quantitatively dividing the maps into four quadrants by imposing thresholds for activity and molecular similarity
    • By analogy with the SAS maps, consensus SAS maps could be analyzed quantitatively dividing the maps into four quadrants by imposing thresholds for activity and molecular similarity.
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    • Related methyl 1H-benzimidazole-2-yl-carbamate derivatives are strong selective inhibitors of tubulin polymerization. However, it is required that the benzimidazole scaffold has a 2-methylcarbamate group and hydrogen at position 1. The mechanism of non 2-methylcarbamates remains to be determined
    • Related methyl 1H-benzimidazole-2-yl-carbamate derivatives are strong selective inhibitors of tubulin polymerization. However, it is required that the benzimidazole scaffold has a 2-methylcarbamate group and hydrogen at position 1. The mechanism of non 2-methylcarbamates remains to be determined.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.