To realize the virtual filtering of B-Raf (V600E) kinase IIB-type inhibitors and provide an important research basis for the development of novel anticancer drugs.We use comparative molecular similarity index analysis (CoMSIA) to study a series of B-Raf (V600E) kinase IIB-type inhibitors in three-dimensional quantitative structure-activity relationship,and the three-dimensional equipotential diagram of the obtained CoMSIA model was analyzed.The experimental results show that the cross validation coefficient of CoMSIA model q² = 0.406,and the non cross validation coefficient of CoMSIA model r²_ncv= 0.996.The results suggested that increasing the volume of groups in pyrimidine ring and decreasing the electronegativity of groups in benzene ring are beneficial to the improvement of activity,amino (-NH₂) and imino (-NH) in the molecule are hydrogen bond donor groups,carbonyl (＞C=O) and sulfonyl (-SO₂-) are hydrogen bond receptor groups,which are the key active groups,and nitrogen atom in pyridine ring will reduce the activity of the compound.