Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributionsстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
Аннотация:This communication concerns a new approach to interpret
a classification or regression structure-property model of
any complexity based on fragment descriptors. The idea is
to evaluate contributions of each atom into modelled prop-
erty (y) and to visualize them using a colour code. This re-
sults in the coloured image of 2D molecular structure in
which molecular fragments responsible for increase or de-
crease of y could be easily recognized. The method has
been illustrated on examples of the regression model for
aqueous solubility and classification models for Acetylcholi-
nesterase inhibitors and organoleptic activities.