As a basic demonstration, let us use the data calculated for yet another ligand, E20 (taken from the 1EVE structure, see Ref. ) -which is also given in Table . Measured Ki values for this ligand are, to the best of our knowledge, unavailable in current literature. We can therefore trivially use M3 for providing an estimate for its inhibition potential, as shown in Figure . It turns out that E20 has a predicted log(Ki) value of ~1.3 -which is similar in magnitude to those measured for, e.g., CP0. We may accordingly predict that E20 may constitute an effective competitive inhibitor for ligands such as DZ7 and E12 [having log(Ki) values of 1.046 and 0.653, respectively], and an ineffective one for NHG (3.079). Thus, despite its simplistic architecture, M3 may be seen as valuable predictive tool -as it may guide experimentalists in practical attempts for using different ligands for various biochemical purposes. sources of information -may also be considered if need be, and we hope to explore such options in future projects. Still, and as mentioned in the introduction, it is rather striking that a simple MLR-based model, incorporating information from static molecular structures, may be used to explain complex biochemical phenomena -often said to have infinite degrees of freedom. In this context, a few words should be said about the scientific knowledge gained by the above results should be added. For the sake of the current discussion, let us follow the classic text by Sanders -which presented knowledge as resulting from the purposeful use of information in an appropriate, well-defined context. Considering the above discussion, a take-home message can be summarized as follows: static quantum molecular information may, in principle, be used to provide predictive explanations for dynamic protein-ligand processes. This statement clearly has substantial implications on contemporary chemistry knowledge -and we hope it will be of service in future scientific efforts concerning such interactions. As mentioned in the introduction, the general idea which underlies our current approach (illustrated in Figure ) is, by no means, new. Quite a few great chemists have attempted to conduct similar arguments (see Appendix A), but they seem to have lacked the appropriate technical means needed for establishing solid, data-based conclusions. Luckily, state-of-the-art quantum chemistry methods have provided us with the required missing pieces of information -and thus bringing the corresponding puzzle of scientific knowledge to its completion has finally become possible.