In case a stable α-EZ complex has been found 3.3 Integrative-heuristic approach: The main aim of this paper is demonstrating that this dilemma may often be avoided -by using electronic structure calculations on static molecular structures that also provide some important information on the dynamic nature of PL binding processes. In such manner, it should be possible to avoid using MD simulations altogether and still arrive at valuable predictive models -which may guide future experiments and drug discovery studies. Being mainly interested in utilizing the information offered by electronic-structure methods, and not in specific state-of the-art data analysis and modeling techniques, we will limit our discussion to a very simple predictive model type -based solely on multiple linear regression (MLR).