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WU Feng, LUO Hao, ZHOU Meng, ZHANG Wenjuan, HOU Xueyan, LI Rui. Self-organizing molecular field analysis on PI3Kα inhibitors:dimorpholino derivatives[J]. Journal of China Pharmaceutical University, 2013, 44(3): 223-227. DOI: 10.11665/j.issn.1000-5048.20130307
Citation: WU Feng, LUO Hao, ZHOU Meng, ZHANG Wenjuan, HOU Xueyan, LI Rui. Self-organizing molecular field analysis on PI3Kα inhibitors:dimorpholino derivatives[J]. Journal of China Pharmaceutical University, 2013, 44(3): 223-227. DOI: 10.11665/j.issn.1000-5048.20130307

Self-organizing molecular field analysis on PI3Kα inhibitors:dimorpholino derivatives

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  • To study the three-dimensional quantitative-structure activity relationship(3D-QSAR)of 39 dimorpholino derivatives as phosphatidylinositol-3-kinases α(PI3Kα)inhibitors, a self-organizing molecular field analysis(SOMFA)model has been established. The cross-validated correlation coefficient(q2), non-cross-validated correlation coefficient(r2)and standard error of estimate(SEE)reached 0. 636, 0. 702 and 0. 581, respectively. The contribution coefficient of the shape and electrostatic potential reached 0. 7 and 0. 3, respectively. This model was validated by a group of compounds as test set. The predicted non-cross-validated correlation coefficient(r2pred)reached 0. 808. With its obvious statistical significance, this model may provide a way to develop novel dimorpholino derivatives as PI3Kα inhibitors.
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