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Relevant conformational ensembles

Coverage. The ensemble of conformations must include all relevant conformations and the method should be able to reproduce biologically active... [Pg.154]

Yongye AB, Bender A, Martinez-Mayorga K. Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble. J Comput Aided Mol Des 2010 24 675-686. [Pg.395]

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Conformational ensemble

Generating Relevant Conformational Ensembles