Contribution To The Molecular Lipophilicity Scale By Qspr Models Of Lipophilicity Prediction

Ouanlo Ouattara; Mamadou Guy-Richard Kone; Thomas Sopi Affi; Kafoumba Bamba; Yafigui Traore; Nahossé Ziao

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Contribution To The Molecular Lipophilicity Scale By Qspr Models Of Lipophilicity Prediction

机译：Qspr模型的亲脂性预测对分子亲脂性量表的贡献

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This work deals with the prediction of the lipophilicity of forty-four (44)aromatic substances whoseexperimental values of lipophilicity are non-existent to date. Using QSPR models of lipophilicpredictionbased on empirical and quantum descriptorsat the AM1 level, the lipophilicity of these 44 molecules has been predicted by quantum chemistrymethods, thuscontributing to the increase in scale of molecularlipophilicity. The reliability of the prediction of lipophilicity by model 1 at the level of the empiricaldescriptorsis 97.84%. The prediction by the model 2 at the level of the quantum descriptors of the AM1 levelis 95.60%..

机译：这项工作涉及预测迄今尚不存在四十四（44）种芳香族物质的亲脂性的预测。使用基于经验和量子描述符在AM1水平上的亲脂性预测的QSPR模型，已经通过量子化学方法预测了这44个分子的亲脂性，从而有助于增加亲脂性的规模。模型1在经验描述水平上预测亲脂性的可靠性为97.84％。模型2在AM1级别的量子描述符级别的预测为95.60％。

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《International Journal of Engineering Research and Applications》 |2018年第7期|共页
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Ouanlo Ouattara; Mamadou Guy-Richard Kone; Thomas Sopi Affi; Kafoumba Bamba; Yafigui Traore; Nahossé Ziao;
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Contribution To The Molecular Lipophilicity Scale By Qspr Models Of Lipophilicity Prediction

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