摘要
提出了一种可用于定量构效关系研究的PARM（PseudoAtomicReceptorMode）算法．算法中定义了一套虚拟受体原子，并利用遗传算法构造了一系列虚拟受体模型．这些模型具有高的受体－配体相互作用能和生物活性间的相关性，并能预报未知分子的生物活性．应用此算法对钾离子通道开放剂体系进行了QSAR研究．
in this paper, PARM algorithm which can be used in QSAR research was put forward. In this algorithm, a set of pseudo atom was defined and a series of pseudo receptor modelwas generated by using genetic algorithm. These models which have high correlation betweenreceptor-liagnd interaction and bioactivity can predict bioactivity of unknown molecules. Thisalgorithm was used to investigate the K+ channel opener system. The reasonable results wereobtained.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1997年第7期626-631,共6页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
虚拟受体模型
遗传算法
构效关系
PARM算法
Pseudoreceptor model, Genetic algorithm, Quantitative structure-actibity-relationship
