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- W2088603940 abstract "A general quantitative structure-activity relationship (QSAR) is proposed to explain the 50% in vitro inhibition of dihydrofolate reductases from Walker 256 tumor, and/or L1210 leukemia cells, bovine liver, and rat liver by any reported 2,4-diaminotriazine. A maximum of four molecular descriptors are needed in the QSAR. Three of these descriptors characterize molecular shape and are determined from conformational analysis. The fourth descriptor is the sum of the water/octanol fragment constants for 3- and 4-substituents on the phenyl ring of a triazine molecule. The need for specific descriptors, and their corresponding linear or parabolic behavior in a correlation equation, depends upon the choice of the triazine compound data base, and the species source of the dihydrofolate reductase. Correlation coefficients, R, in the range 0.92 to 0.96 have been achieved for the QSAR equations derived from data bases containing compounds that had to be deleted in previous structure-activity studies." @default.
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- W2088603940 date "1981-01-01" @default.
- W2088603940 modified "2023-09-23" @default.
- W2088603940 title "A general QSAR for dihydrofolate reductase inhibition by 2,4-diaminotriazines based upon molecular shape analysis" @default.
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- W2088603940 doi "https://doi.org/10.1016/0003-9861(81)90076-x" @default.
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