首页> 外文会议>Proceedings of the 29th Annual Meeting of the Controlled Release Society >QSPR ANALYSIS ON INHIBITION OF RECOMBINANT CYP3A4 ACTIVITY BY STRUCTURALLY DIVERSE COMPOUNDS USING GENETIC ALGORITHM COMBINED PARTIAL LEAST SQUARES METHOD
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QSPR ANALYSIS ON INHIBITION OF RECOMBINANT CYP3A4 ACTIVITY BY STRUCTURALLY DIVERSE COMPOUNDS USING GENETIC ALGORITHM COMBINED PARTIAL LEAST SQUARES METHOD

机译:遗传算法结合偏最小二乘方法通过结构多样化合物抑制重组CYP3A4活性的QSPR分析

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摘要

Inhibitory effect of 52 structurally diverse drugs on the metabolism of 7-benzyloxy-4-trifluoromethylcoumarin (BFC) by recombinant CYP3A4 was evaluated using a rapid microtiter plate assay and were used for QSPR modeling. Genetic algorithm combined partial least squares (GA-PLS) method gave a fairly good QSPR model for predicting the interaction with CYP3A4.
机译:使用快速微量滴定板试验评估了52种结构多样的药物对重组CYP3A4代谢7-苄氧基-4-三氟甲基香豆素(BFC)的抑制作用,并将其用于QSPR建模。遗传算法结合偏最小二乘(GA-PLS)方法提供了一个相当不错的QSPR模型,用于预测与CYP3A4的相互作用。

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