摘要
应用粗糙集方法来研究吲哚芳砜类化合物抗HIV构效关系。以AM1和MINDO3方法在STO-3G水平上计算79个吲哚芳砜化合物的结构参数,再结合相应的EC50数据进行属性约简、属性值约简和决策规则的简化。结果表明分子总能量(E_Total)、吲哚环5-位和苯环3-6-位的净电荷(Q2,Qp3-Qp6)是影响吲哚芳砜类化合物抗HIV活性的主要因素。阐述了粗糙集方法研究结构特异性药物构效关系的特点。
To describe the relationship between structures and activities of indolyl aryl sulfones derivatives against HIV, rough sets theory has been used. Chemical descriptors have been calculated with AM1 and MINDO3 method at STO-3G level. Through reduction of decisions, a total of 8 important descriptors has been selected by rough sets method together with the contribute of ECso. These descriptors were total energy of molecule （ETotal） , net charge of the indole 5 position and phene 3 - 6 positions （QΩ,Pp3-Qp6 ）. Further- more, the characteristic of study structure-activity relationship （SAR） of structurally specific drug using rough sets method has also been exposited.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第1期77-82,共6页
Computers and Applied Chemistry
关键词
粗糙集
吲哚芳砜化合物
抗HIV构效关系
rough sets, indolyl aryl sulfones, anti-HIV, structure-activity relationship （SAR）
