Experimentally-measured inhibition constants [expressed as log(Ki)], and the calculated data for all ligands under consideration (i.e., inter-fragment binding energies and corresponding LED contributions, all given in kcal/mol), are provided in Table . Clearly, drawing predictive conclusions from this data using nothing but the naked eye is no easy task -as there is no clear one-to-one correspondence between any of the calculated variables and the experimentally-measured quantities. Let us therefore resort to an MLRbased picture -from which, as will be shown below, some interesting conclusions may be drawn.