• 关键词：化学计量学  逐步判别法  穷举法  判别符合率递增法

• 基金项目：国家自然科学基金

• 孙立贤
• 湖南大学化学化工系, 长沙 410082

• 徐芬
• 湖南大学化学化工系, 长沙 410082

• 宋新华
• 湖南大学化学化工系, 长沙 410082

• 俞汝勤
• 湖南大学化学化工系, 长沙 410082

• 摘要：计算了酚类化合物的分子连接性指数（ⁱX^v）及其在正辛醇和水之间的分配系数logP,运用新近提出的数学方法--判别符合率递增法, 对酚类化合物的构效关系进行了研究, 所得结果优于逐步判别法及穷举法。

• Abstract：Molecular connectivity index(ⁱx^v)and LogP(the logarithm of partition coefficient between n-octanol and water)of phenolic compounds are calcula-ted.A new mathematical method-discrimination coincidence rate increasing method(DCRIM) has been used to investigate the structure-activity relatio-nship(SAR)of phenolic compounds. The results obtained with the method are compared favourably with those by using conventional stepwise discrimina-tion method,in addition to this,DCRIM is also simpler and faster than the method of exhaustion.

• Key words：chemometrics  stepwise discrimination method  discrimna-tion coincidence rate increasing method  method Of exhau-stion.

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