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Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application.

作者信息

Turner D B, Willett P, Ferguson A M, Heritage T

机构信息

Krebs Institute for Biomolecular Research, University of Sheffield, U.K.

出版信息

J Comput Aided Mol Des. 1997 Jul;11(4):409-22. doi: 10.1023/a:1007988708826.

DOI:10.1023/a:1007988708826
PMID:9334906
Abstract

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.

摘要

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本文引用的文献

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EVA: a new theoretically based molecular descriptor for use in QSAR/QSPR analysis.
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5
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J Comput Aided Mol Des. 2000 Jan;14(1):1-21. doi: 10.1023/a:1008180020974.
6
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J Comput Aided Mol Des. 1997 Mar;11(2):143-52. doi: 10.1023/a:1008026308790.
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A new procedure for improving the predictiveness of CoMFA models and its application to a set of dihydrofolate reductase inhibitors.一种提高比较分子场分析（CoMFA）模型预测能力的新方法及其在一组二氢叶酸还原酶抑制剂中的应用。
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Structure-activity relationships from molecular similarity matrices.
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J Comput Aided Mol Des. 1993 Jun;7(3):263-80. doi: 10.1007/BF00125502.
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Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark.
J Med Chem. 1994 Jul 22;37(15):2315-27. doi: 10.1021/jm00041a010.
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Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity.药物分子比较分析中的分子相似性指数（CoMSIA），用于关联和预测其生物活性。
J Med Chem. 1994 Nov 25;37(24):4130-46. doi: 10.1021/jm00050a010.
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PRO_LIGAND: an approach to de novo molecular design. 2. Design of novel molecules from molecular field analysis (MFA) models and pharmacophores.
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