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- W2000859364 abstract "This study proposes a fast and efficient approach for identifying novel inhibitors when the biologically active conformation of an inhibitor is known. The present study was carried out with CDK2/CyclinA inhibitors. The co-crystal structure of the most active ligand with CDK2/CyclinA was converted into a feature-shape query. This query served three purposes (i) alignment of molecules to generate 3D-QSAR model, (ii) rigid docking to the active site using GOLD, (iii) extracting hits from databases. A statistically valid 3D-QSAR (r(2)=0.867, q(2)=0.887) with good external set prediction (r(pred)(2)=0.890) was obtained. The docked poses were analyzed based on their interaction with hinge region (Glu81-Leu83) of CDK2. A reasonably good consensus score was generated using 11 scoring functions. The developed model was then successfully used to identify potential leads for CDK2/CyclinA inhibitors." @default.
- W2000859364 created "2016-06-24" @default.
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- W2000859364 date "2008-12-01" @default.
- W2000859364 modified "2023-09-27" @default.
- W2000859364 title "An efficient tool for identifying inhibitors based on 3D-QSAR and docking using feature-shape pharmacophore of biologically active conformation – A case study with CDK2/CyclinA" @default.
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- W2000859364 doi "https://doi.org/10.1016/j.ejmech.2007.10.016" @default.
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