Inhibition of dihydrofolate reductase: structure-activity correlations of 2,4-diamino-5-benzylpyrimidines based upon molecular shape analysis.


A quantitative structure-activity relationship (QSAR) investigation of a set of 23 substituted 2,4-diamino-5-benzylpyrimidines spanning an activity range of 1.8 log (1/C) units was carried out using molecular shape analysis (MSA). C is the molar concentration necessary for 50% inhibition of bovine liver dihydrofolate reductase (DHFR). The "active" shape of… (More)


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