Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
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评估用于 QSAR 研究的新型红外范围振动描述符 (EVA)。
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
Trevor W. Heritage
中科院分区：
文献类型：
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作者：
D. Turner;P. Willett;A. M. Ferguson;Trevor W. Heritage
一种新的分子描述符（伊娃）的基础上计算的红外范围的振动频率进行评估，用于QSAR研究。该描述符对所涉及的结构的平移和旋转都是不变的。该方法被施加到11 QSAR数据集表现出一系列的生物学端点和不同程度的结构多样性。本研究表明，强大的QSAR模型，可以使用伊娃描述符，并检查这些模型上的伊娃参数的变化的影响，提出建议，以适当的选择参数。发现伊娃的性能在统计学方面与CoMFA的性能相当，尽管事实上伊娃不需要产生结构对齐。使用半经验（MOPAC AM1和PM3）和琥珀力学计算的正常模式频率的模型进行了比较，总体结论是，半经验的方法表现同样出色，都优于琥珀为基础的模型。
A novel molecular descriptor (EVA) based upon calculated infrared range vibrational frequencies is evaluated for use in QSAR studies. The descriptor is invariant to both translation and rotation of the structures concerned. The method was applied to 11 QSAR datasets exhibiting both a range of biological endpoints and various degrees of structural diversity. This study demonstrates that robust QSAR models can be obtained using the EVA descriptor and examines the effect of EVA parameter changes on these models; recommendations are made as to the appropriate choice of parameters. The performance of EVA was found to be comparable in statistical terms to that of CoMFA, despite the fact that EVA does not require the generation of a structural alignment. Models derived using semiempirical (MOPAC AM1 and PM3) and AMBER mechanics calculated normal mode frequencies are compared, with the overall conclusion that the semiempirical methods perform equally well and both outperform the AMBER-based models.
通过通用三维结构导向的定量构效关系方法 REMOTEDISC 对苯二氮卓受体结合位点进行建模。
影响因子：
3.6
作者：
Ghose,AK;Crippen,GM
通讯作者：
Crippen,GM