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“…This may result from not considering the derivatives of very low activity while searching a model due to the lack of numerical data. The problem of not fitting to a general model for a given series of compounds of some of its derivatives is quite frequent [37].…”
Section: Discussionmentioning
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“…This may result from not considering the derivatives of very low activity while searching a model due to the lack of numerical data. The problem of not fitting to a general model for a given series of compounds of some of its derivatives is quite frequent [37].…”
Section: Discussionmentioning
“…The relationships indicate existence of the optimal value of lipophilicity favorable for antiproliferative activity against the HCV29T cell line. The literature data describe both linear and parabolic dependences between lipophilicity and antitumor activity [37,38]. For some compounds against the drug-resistant cells of A549, non-small cell lung and clog P values of the inverted parabola relationship was also obtained [39].…”
Section: Phase Affinity-dependent Qsar Analysesmentioning
“…[56] QSAR models that have no or very few outliers are known as good models. On the other hand, those QSAR models that have a large number of outliers are bad models.…”
Section: Outliersmentioning
“…Detection and treatment of experimental outliers is a complex, challenging, and controversial area of research in chemistry [3][4][5]. There exist numerous opinions on the matter; if the goal is to focus on a specific structure-activity relationship, classical QSAR models have been shown to benefit from dividing and conquering outliers, so as to produce several simple and very specific models [134]. Other applications to drug design and discovery suggest that outliers in the chemical space improve the applicability domain of the model and should be left in the QSAR dataset [98].…”
Section: Defining Modeling Strategies: Putting It All Togethermentioning
“…Multiple strategies exist for outlier detection, based on activity as well as the chemical structure [134,135].…”
Section: Defining Modeling Strategies: Putting It All Togethermentioning