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N. Zhokhova, I. Baskin, V. Palyulin, A. Zefirov, N. Zefirov (2007)
Fragmental descriptors with labeled atoms and their application in QSAR/QSPR studiesDoklady Chemistry, 417
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ISSN 00125008, Doklady Chemistry, 2015, Vol. 463, Part 1, pp. 185–188. © Pleiades Publishing, Ltd., 2015. Original Russian Text © S.B. Sosnin, E.V. Radchenko, V.A. Palyulin, N.S. Zefirov, 2015, published in Doklady Akademii Nauk, 2015, Vol. 463, No. 3, pp. 293–296. CHEMISTRY Generalized Fragmental Approach in QSAR/QSPR Studies a, b a, b a, b a, b S. B. Sosnin , E. V. Radchenko , V. A. Palyulin , and Academician N. S. Zefirov Received February 10, 2015 DOI: 10.1134/S0012500815070071 This work deals with the development of a frag studies so far. All of them tend to use only rather sim mental approach to the analysis of quantitative struc ple fragments of limited size (linear paths, sometimes ture–property and structure–bioactivity relationships simple rings and branches), as well as hardcoded for organic compounds. Methods of generation of schemes of generation and generalization of fragmen tal descriptors, which in some cases hinders construc generalized fragmental descriptor sets have been pro tion of models and their interpretation. This study is posed and advantages of their use in construction of classification and regression QSAR/QSPR models aimed at developing methods of (1) automatic genera have been demonstrated. The resulting models for tion of arbitrary fragments
Doklady Chemistry – Springer Journals
Published: Aug 1, 2015
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