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Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations

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Summary

The method of constructing low-energy conformations using template joining can provide an efficient means of searching the conformational space of molecules. The simplest algorithm to perform this task would construct each potential conformation from scratch. However, new algorithms, some of which use techniques from Artificial Intelligence, have been developed which can greatly improve the efficiency of this approach.

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References

  1. Dolata, D.P., Leach, A.R. and Prout, K., J. Comput.-Aided Mol. Design, 1 (1987) 73.

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Author notes

  1. Andrew R. Leach

    Present address: Computer Graphics Laboratory, University of California, 926 Medical Sciences, 94143, San Francisco, CA, U.S.A.

  2. Daniel P. Dolata

    Present address: Department of Chemistry, University of Arizona, 85721, Tucson, AZ, U.S.A.

Authors and Affiliations

  1. Chemical Crystallography Laboratory, 9 Parks Road, OX1 3PD, Oxford, U.K.

    Andrew R. Leach, Keith Prout & Daniel P. Dolata

Authors
  1. Andrew R. Leach
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  2. Keith Prout
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  3. Daniel P. Dolata
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Leach, A.R., Prout, K. & Dolata, D.P. Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations. J Computer-Aided Mol Des 4, 271–282 (1990). https://doi.org/10.1007/BF00125015

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  • DOI: https://doi.org/10.1007/BF00125015

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