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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
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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.
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A similar term, 'R-hopping' was proposed by Prof. Jürgen Bajorath (personal communication)
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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
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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.
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77957983763
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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
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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.
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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
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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.
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