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中文摘要：
基于化学拓扑理论，计算了20种硫色烯并噻唑胺类衍生物分子的电性距离矢量指数（mt）。经最佳变量子集回归方法建立上述分子对电鳗乙酰胆碱酯酶体外抑制活性（pM）与mt的最佳三元QSAR模型，其判定系数（R2）和逐一剔除法交叉验证系数Rcv2依次为0．936和0．850。通过R2、Rsdj2、F、Rcv2、VIF、AIC、FIT等检验，该模型具有令人满意的稳健性和预测能力。依据模型分析硫色烯并噻唑胺类衍生物对电鳗乙酰胆碱酯酶体外抑制的可能机理，其中，氢键起到主要及正向作用，分子疏水性则起次要且为负向作用。
英文摘要：
The molecular electronegativity distance vector （mt） was used to describe the chemical structures of 20 kinds of N-acyl-thiochromenothiazol-2-amine derivatives. The optimal variable subset regression method was adopted to establish the three element model between inhibition activities of above molecules to acetylcholinesterase of electric eel and m,. The correlation coefficients （R2） and leave-one-out （LOO） cross validation Rcv2 of the optimal three-parameter QSAR models were 0. 936 and 0. 850 for pM model, respectively. The QSAR model has both favorable robustness and good prediction capability by R2, Radj2, F, Roy2, VIF, AIC, FIT tests. The possible mechanism for the inhibition of acetylcholinesterase has been proposed according to the model. On the basis of the model analysis, hydrogen bond plays a primary and positive role, however, hydrophobicity plays the secondary and negative one.
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