Fig. 7

Docking small molecules with entire protein structures. a. Binding of 18 known ABL inhibitors, compared to the binding of 56 drugs or natural products not reported to have any effect on ABL kinase activity. Y axis: Vina output binding energy. X axis: molecular weight. b. Comparison of the predicted binding energy of 15 alpha amino acid and their alpha-N methyl alpha-carboxymethyl derivatives with the binding energy of equivalent beta amino acids and amino acid derivatives to ABL, Aldolase, HIV protease, PDE2b4b and PPAR gamma structures.. Excluded amino acids were: Glycine, which has no beta amino acid, beta alanine which is a metabolite in its own right and so was excluded, beta aspartate and asparagine which are the same as alpha aspartate and asparagines, and beta threonine which is likely to be unstable and so not a realistic chemical structure. Error bars are 95 % confidence limits (1.98*standard error of the mean)