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• W2080447388 abstract "Topological polar surface area (TPSA), which makes use of functional group contributions based on a large database of structures, is a convenient measure of the polar surface area that avoids the need to calculate ligand 3D structure or to decide which is the relevant biological conformation or conformations. We demonstrate the utility of TPSA in 2DQSAR for 14 sets of diverse pharmacological activity data. Even though a large pool of reports showing the importance of the classic 2D descriptors such as calculated logP (ClogP) and calculated molar refractivity (CMR) exists in the 2DQSAR literature, this is the first report to demonstrate the value of TPSA as a relevant descriptor applicable to a large, structurally and pharmacologically diverse set of classes of compounds. We also address the limitations of applicability of this descriptor for 2D-QSAR analysis. We observed a negative correlation of TPSA with activity data for anticancer alkaloids, MT1 and MT2 agonists, MAO-B and tumor necrosis factor-α inhibitors and a positive correlation with inhibitory activity data for telomerase, PDE-5, GSK-3, DNA-PK, aromatase, malaria, trypanosomatids and CB2 agonists. Keywords: Antitumor agents, structure-activity relationships, 2D-QSAR, GSK-3, topological polar surface area (TPSA), antimalarial agents, ClogP, CMR" @default.
• W2080447388 created "2016-06-24" @default.
• W2080447388 creator A5055907201 @default.
• W2080447388 creator A5069475650 @default.
• W2080447388 date "2009-01-01" @default.
• W2080447388 modified "2023-10-16" @default.
• W2080447388 title "Topological Polar Surface Area: A Useful Descriptor in 2D-QSAR" @default.
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• W2080447388 doi "https://doi.org/10.2174/092986709787002817" @default.
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