Use of the complementarity principle in docking procedures: a new approach for evaluating the correctness of binding poses (CROSBI ID 295695)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Rimac, Hrvoje ; Grishina, Maria ; Potemkin, Vladimir
engleski
Use of the complementarity principle in docking procedures: a new approach for evaluating the correctness of binding poses
Even though the first docking procedures were developed almost 40 years ago, they are still under intense development, alongside with their validation. In this article, we are proposing the use of the quantum free-orbital AlteQ method in evaluating the correctness of ligand binding poses and their ranking. The AlteQ method calculates the electron density in the interspace between the ligand and the receptor, and since their interactions follow the maximum complementarity principle, an equation can be obtained, which describes these interactions. In this way, the AlteQ method evaluates the quality of contacts between the ligand and the receptor, bypasses the drawbacks of using ligand RMSD as a measure of docking quality, and can be considered as an improvement of the “fraction of recovered ligand−receptor contacts” method. Free Windows and Linux versions of the AlteQ program for assessing complementarity between the ligand and the receptor are available for download at www.chemosophia.com.
complementarity principle ; docking ; AlteQ ; correctness of binding poses
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Podaci o izdanju
61
2021.
1801-1813
objavljeno
1549-9596
1549-960X
10.1021/acs.jcim.0c01382
Povezanost rada
Farmacija, Interdisciplinarne prirodne znanosti, Kemija