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Relationship Between Structure and Hepatoprotector Activity of Adamantane Derivatives. Part 2. Application of Autocorrelative, Substructural, and 3D Molecular Descriptors

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Abstract

The relationships between structure and hepatoprotector activity in the class of adamantane derivatives were studied by means of linear discriminant analysis with the use of various 2D and 3D descriptors. From the standpoint of predictions based on the descriptors of each particular class used separately, 2D descriptors have proved to be more effective than 3D ones. Discriminant functions constructed using molecular descriptors of different classes (2D, 3D, or combined 2D-3D) provide the maximum predicting ability.

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Authors and Affiliations

  1. Center for Theoretical Problems of Physicochemical Pharmacology, Russian Academy of Sciences, Moscow, Russia

    A. S. Kabankin & L. I. Gabrielyan

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  1. A. S. Kabankin
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  2. L. I. Gabrielyan
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Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 39, No. 3, pp. 23 – 27, March, 2005.

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Kabankin, A.S., Gabrielyan, L.I. Relationship Between Structure and Hepatoprotector Activity of Adamantane Derivatives. Part 2. Application of Autocorrelative, Substructural, and 3D Molecular Descriptors. Pharm Chem J 39, 135–139 (2005). https://doi.org/10.1007/s11094-005-0102-3

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  • DOI: https://doi.org/10.1007/s11094-005-0102-3

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