The Complementarity Principle in Docking Procedures: Evaluation of the Correctness of Binding Poses (CROSBI ID 727352)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Rimac, Hrvoje ; Grishina, Maria ; Potemkin, Vladimir
engleski
The Complementarity Principle in Docking Procedures: Evaluation of 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 methods. 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, in this way, it 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.
Docking, Complementarity principle, RMSD, Binding Pose, AlteQ
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Podaci o prilogu
32-32.
2022.
objavljeno
Podaci o matičnoj publikaciji
EFMC-YMCS Young Medicinal Chemists' Symposium Book of Abstracts
Nica: EFMC
Podaci o skupu
EFMC-YMCS Young Medicinal Chemists' Symposium
pozvano predavanje
08.09.2022-09.09.2022
Nica, Francuska