Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: A demonstration using Escherichia coli dihydrofolate reductase inhibitors

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Abstract
In earlier distance geometry related 3-dimensional quantitative structure-activity relationships the interactions of the ligand atom or group with the receptor site were evaluated empirically by using mathematical optimization techniques, without considering their physicochemical properties. In the present work how to use various physicochemical parameters in 3-dimensional receptor mapping is shown. A model was developed for Escherichia coli DHFR [dihydrofolate reductase] using the inhibition data of 25 pyrimidines and 14 triazines. It gave a correlation coefficient of 0.893 and SD of 0.530. It successfully predicted the binding data of 5 pyrimidines and 5 triazines.