AlteQ: a new complementarity principle-centered method for the evaluation of docking poses

Molecular docking is the most popular and widely used method for identifying novel molecules against a target of interest. However, docking procedures and their validation are still under intense development. In the present investigation, we evaluate a quantum free-orbital AlteQ method for evaluating docking complexes generated by taking EGFR complexes as an example. The AlteQ method calculates the electron density using Slater's type atomic contributions in the interspace between the receptor and the ligand. Since the interactions are determined by the overlap of electron clouds, they follow the complementarity principle, and an equation can be obtained that describes these interactions. The AlteQ method evaluates the quality of the interaction between the receptor and the ligand, how complementary the interactions are, and due to this, it is used to reject less realistic structures obtained by docking methods. Here, three different equations were used to determine the quality of the interactions in experimental complexes and docked complexes obtained using AutoDock Vina and AutoDock 4.2.6.Communicated by Ramaswamy H. Sarma

Automated summary

Molecular docking is a popular and widely used method for identifying novel molecules against a target of interest. This study evaluates a quantum free-orbital AlteQ method for evaluating docking complexes. The AlteQ method calculates the electron density using Slater's type atomic contributions and assesses the interactions between the receptor and the ligand based on the overlap of electron clouds. Three different equations were used to determine the quality of interactions in experimental complexes and docked complexes obtained using AutoDock Vina and AutoDock 4.2.6.