The Complementarity Principle in Docking Procedures: Evaluation of the Correctness of Binding Poses (CROSBI ID 720427)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | domaća 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
8-8.
2021.
objavljeno
Podaci o matičnoj publikaciji
Book of Abstracts: 5th Mini Symposium for Young Scientists of the Section of Medicinal and Pharmaceutical Chemistry
Basarić, Nikola
Zagreb: Hrvatsko kemijsko društvo
Podaci o skupu
5th Mini Symposium of Section of Medicinal and Pharmaceutical Chemistry
predavanje
30.11.2021-30.11.2021
Zagreb, Hrvatska