Klopman G, Bendale R D
Case Western Reserve University, Cleveland, Ohio 44106.
J Theor Biol. 1989 Jan 9;136(1):67-77. doi: 10.1016/s0022-5193(89)80190-0.
The Computer Automated Structure Evaluation (CASE) program has been applied to the analysis of the inhibition of the thermolysin enzyme by derivatives of di- and poly-peptides. The inhibition constant ki, was used as a measure of the activity of the inhibitors. The program successfully identified molecular fragments relevant to the inhibitory activity of the peptides, without any assumption regarding the mechanism of inhibitory action. Utilizing these major fragments, Quantitative Structure Activity Relationship (QSAR) calculations were performed yielding a multiple linear regression equation for the prediction of inhibitory activity. A comparison of the conclusions reported in the literature regarding the structural features involved in the inhibition of thermolysin with the major fragments identified by the program is also made.
计算机自动结构评估（CASE）程序已应用于分析二肽和多肽衍生物对嗜热菌蛋白酶的抑制作用。抑制常数ki被用作衡量抑制剂活性的指标。该程序成功识别出与肽的抑制活性相关的分子片段，而无需对抑制作用机制做任何假设。利用这些主要片段进行了定量构效关系（QSAR）计算，得出了一个用于预测抑制活性的多元线性回归方程。还对文献中报道的关于嗜热菌蛋白酶抑制作用所涉及的结构特征与该程序识别出的主要片段进行了比较。
