Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors
نویسندگان
چکیده
[1] T. I. Netzeva et al. , ATLA, 33, 1 (2005) [2] J. Jaworska et al. ,ATLA, 33, 445 (2005) [3] N. Nikolova-Jeliazkova,ATLA, 33, 461(2005) [4] H. Fröhlich, J.K. Wegner, F. Sieker,A. Zell, Quant. Struct.-Act. Relat., 25, 317 (2006) [5] J. Huuskonen, Eur. J. Med. Chem., 35, 1081 (2000) Each molecule is encoded as a vector of molecular descriptors (40 descriptors taken from JOELib2) which makes it possible to regard it as a point in a 40 dimensional space. In this space various approaches to describe the applicability domain can be formulated. We examined a subset of the methods described by Netzeva in [1]:
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