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- W97090594 abstract "B-cell Lymphoma Extra Large (Bcl-xL) belongs to B-cell Lymphoma two (Bcl-2) family and owing to its anti-apoptotic role in many cancers, isproven to be an attractive target for anti-cancer therapy. Different classes of potent anti-Bcl-xL small molecules inhibitors have been discovered,and both three-dimensional (3D) and two-dimensional (2D) Quantitative Structural Activity Relationship (QSAR) approaches have been used tostudy and predict the biological activities of new inhibitors prior to their synthesis.Objectives: This study was aimed to generate new candidate small inhibitory molecules against Bcl-xL by using G-QSAR analysis of known Bcl-xL inhibitors.Methods: In the present study, we used group-based QSAR (G-QSAR)—a novel fragment-based method—to develop QSAR models from known BclxLinhibitors. A set of Bcl-xL inhibitors adopted from extant literature was fragmented into three common fragments, and a pool of 214 descriptorswas calculated for each one.Results: Two models were obtained by using different combination of variable selection and model building method; stepwise-multiple linearregression (STP-MLR) and simulated annealing-multiple linear regression (SA-MLR). STP-MLR was found to be the best mode, with r2 = 0.80, q2 =0.70 and predictive r2 = 0.87.Conclusion: The G-QSAR results indicate that the generated models are statistically significant and can be used for design and generation of newpotent inhibitors." @default.
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- W97090594 date "2014-01-01" @default.
- W97090594 modified "2023-09-27" @default.
- W97090594 title "GROUP- BASED QUANTITATIVE STRUCTURAL ACTIVITY RELATIONSHIP ANALYSIS OF B- CELL LYMPHOMA EXTRA LARGE (BCL-XL) INHIBITORS" @default.
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