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Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index

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Summary

The CASE (Computer Automated Structure Evaluation) program, with the aid of a geometry index for discriminating cis and trans isomers, has been used to study a set of retinoids tested for teratogenicity in hamsters. CASE identified 8 fragments, the most important representing the non-polar terminus of a retinoid with an additional ring system which introduces some rigidity in the isoprenoid side chain. The geometry index helped to identify relevant fragments with an all-trans configuration and to distinguish them from irrelevant fragments with other configurations.

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Authors and Affiliations

  1. Department of Chemistry, Case Western Reserve University, 44106, Cleveland, OH, U.S.A.

    Gilles Klopman & Mario L. Dimayuga

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  1. Gilles Klopman
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  2. Mario L. Dimayuga
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Klopman, G., Dimayuga, M.L. Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index. J Computer-Aided Mol Des 4, 117–130 (1990). https://doi.org/10.1007/BF00125314

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  • DOI: https://doi.org/10.1007/BF00125314

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