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本文概述了1978年至1981年间发表的有关定量构-效关系(QSAR)在药物设计中的应用研究。在计算方法方面:双线模型用来进行非线性的结构活性相关的计算已获得推广。一个新的双重抛物线模型(Double parabolic model)脱颖而出。这个方法把分子的三维空间构象表示为描述符。它们涉及到构象能量的优化和通过计算配位体和受体几何形状来详尽地检索构象空间。对从一系列最有效的化合物中计算推测的受体与配体之间的空间差异进行了讨论。
This article provides an overview of the application of quantitative QSARs in drug design published between 1978 and 1981. In the calculation method: the calculation of the two-wire model for the nonlinear structure activity has been promoted. A new double parabolic model stands out. This method represents the three-dimensional conformation of a molecule as a descriptor. They involve the optimization of conformational energies and exhaustive retrieval of conformational space by computing ligand and acceptor geometries. The spatial differences between the putative acceptors and ligands were calculated from a series of the most potent compounds.