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Conformational clustering Subject

The seven compounds were first subjected to an exhaustive conformational search utilizing the Monte Carlo (MC) Multiple Minimum algorithm as available in MacroModel. The resulting conformers were then clustered using distances between the potential pharmacophore features. A minimum energy conformation in each of the clusters was used as input to DISCO algorithm. DISCO models were visually inspected and one of them was used as a 3-D query in the... [Pg.4021]

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See also in sourсe #XX -- [ Pg.351 ]



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Clustering Subject

Conformational cluster

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