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Download (4Mb) - Etheses - Saurashtra University

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Part-IResults and DiscussionTable-14: Observed and predicted biological activities of training set of molecules.Compound Observed Predictive ResidualsNo. Activity activityIVi -1.334 -1.31497 -0.01903IViii -1.751 -1.69058 -0.06042IVv -1.751 -1.70558 -0.04542IVvii -1.38 -1.55453 0.174531IVix -1.766 -1.80312 0.037119IVxi -1.653 -1.63602 -0.01698IVxiii -1.805 -1.78431 -0.02069IVxv -1.742 -1.73576 -0.00624IVxvii -1.716 -1.68084 -0.03516IVxix -1.736 -1.76835 0.032351IVxx -1.809 -1.8065 -0.0025IVxxii -1.795 -1.69808 -0.09692IVxxiv -1.836 -1.82276 -0.01324IVxxvii -1.571 -1.59378 0.022784IVxxx -1.782 -1.78242 0.000419IVxxxii -1.593 -1.72625 0.133254IVxxxiv -1.635 -1.55104 -0.08396Regression analysis of these molecules with the lipophilic parameter logP has also beencarried out and the equation is given as under; which is not significant.Volume log(1/C) = - 0.0704(± 0.0398) logP-1.5501n = 17, Degree of freedom = 15, r = 0.4154, r 2 = 0.1726, q 2 = -0.0153, F test = 3.129.3. Ulcer Score:Description of the descriptors used in the final equation:1. chiV6chain:This descriptor signifies atomic valence connectivity index for six membered ring and isdirectly proportional to the activity.2. chi3ClusterThis descriptor signifies simple 3rd order cluster chi index in a compound and is directlyproportional to the activity.3. XcompDipoleThis descriptor signifies the x component of the dipole moment (external coordinates) andis inversely proportional to the activity.152

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