'Inductive' Descriptors: 10 Successful Years in QSAR
'Inductive' Descriptors: 10 Successful Years in QSAR
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DOI：
10.2174/1573409052952288
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发表时间：
2005-01-01
影响因子：
1.7
通讯作者：
Cherkasov, A.
中科院分区：
文献类型：
--
作者：
Cherkasov, A.
本文综述了10年前提出的计算Taft取代基常数的“感应效应新模型”的研究进展。最初的模型能够准确地量化感应参数西格玛*，并允许探讨与感应和空间相互作用相关的许多重要理论问题。从原始方法衍生出的一些方法已经被回顾和讨论，包括那些关于‘感应’电负性、‘感应’硬度-软度和‘感应’部分电荷的方法。以有机化合物和阳离子多肽抗菌活性的定量构效关系(QSAR)研究为例，阐述了“诱导”活性指数作为一类新型有效的定量构效关系(QSAR)描述子的实际应用，并讨论了“诱导”3D QSAR描述子在计算机辅助药物设计领域的进一步发展和应用前景。
The paper overviews the developments of 'A New Model of Inductive Effect' - an approach introduced 10 years ago for calculation of Taft's substituent constants. The original model enabled accurate quantification of inductive parameters sigma* and allowed approaching numerous important theoretical problems associated with inductive and steric interactions.A number of methods derived from the original approach have been reviewed and discussed including those for 'inductive' electronegativity, 'inductive' hardness-softness and 'inductive' partial charges. The practical use of 'inductive' reactivity indices as a novel and effective class of QSAR (quantitative structure-activity relationships) descriptors has been illustrated in the context of QSAR studies of antibacterial activity of organic chemicals and cationic peptides.The further developments and prospective applications of 'inductive' 3D QSAR descriptors in the area of computer-aided drug design have also been discussed.