Mô hình qssr: dự báo đặc tính lý hóa và hoạt tính chống ung thư của flavone tương tự cấu trúc và các dẫn xuất isoflavone

• Ngôn ngữ: vie
• Ký hiệu phân loại: 615.952 Plant and microorganism poisons, poisons derived from plants and microorganisms
• Thông tin xuất bản: Hóa học, 2012
• Mô tả vật lý: 550-556
• Bộ sưu tập: Metadata
• ID: 635135

Tóm tắt

The reliability of Quantitative Structure - Activity or Property Relationships for prediction of physicochemical properties and anticancer activity of flavone and isoflavone derivatives was improved by using the quantitative relationships between structurally similar flavone and isoflavone structures (QSSRs). The targeted-compound method was developed by a training set, which contains only similar compounds structurally to target compound. The structural similarity is presented by multidimensional correlation between the dimensions of atomic-charge descriptors of target compound and those of predictive compounds with R2 fitness = 0.9999 and R2 test = 0.9999. The available physicochemical properties and anticancer activities of predictive substances in training set were used in the usual manner for predicting the unknown physicochemical properties and anticancer activity of target substances. Preliminary results show that the targeted - compound method yields the predictive results within the uncertain extent of experimental measurements.