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Design criteria for molecular mimics of fragments of the β-turn. 2. Cα–Cβ bond vector analysis

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Abstract

In a previous paper, we have shown the utility of cluster analysis for identifying patterns in the way the Cα atoms of fragments of the β-turn are distributed in three dimensions. This work has been extended to the Cα–Cβ bond vectors of 2- and 3-side-chain fragments. Again, distinct patterns emerge and 10 and 12 classes of vector orientation have been identified for the 2- and 3-vector problem, respectively. These clusters of vector distribution provide an optimal reduced set of design criteria for the de novo generation of novel peptidomimetics for fragments of the β-turn.

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Authors and Affiliations

  1. Drug Design Group, Department of Pharmacology, University of Cambridge, Tennis Court Road

    S.L. Garland & P.M. Dean

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  1. S.L. Garland
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  2. P.M. Dean
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Garland, S., Dean, P. Design criteria for molecular mimics of fragments of the β-turn. 2. Cα–Cβ bond vector analysis. J Comput Aided Mol Des 13, 485–498 (1999). https://doi.org/10.1023/A:1008014620568

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