Journal of Computer-Aided Molecular Design

, Volume 13, Issue 5, pp 485–498 | Cite as

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

  • S.L. Garland
  • P.M. Dean


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.

beta turn drug design molecular similarity peptidomimetics 


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Copyright information

© Kluwer Academic Publishers 1999

Authors and Affiliations

  • S.L. Garland
    • 1
  • P.M. Dean
    • 1
  1. 1.Drug Design Group, Department of PharmacologyUniversity of Cambridge

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