Pregled bibliografske jedinice broj: 1230920
The Complementarity Principle in Docking Procedures: Evaluation of the Correctness of Binding Poses
The Complementarity Principle in Docking Procedures: Evaluation of the Correctness of Binding Poses // EFMC-YMCS Young Medicinal Chemists' Symposium Book of Abstracts
Nica: EFMC, 2022. str. 32-32 (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 1230920 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
The Complementarity Principle in Docking Procedures: Evaluation of the Correctness of Binding Poses
Autori
Rimac, Hrvoje ; Grishina, Maria ; Potemkin, Vladimir
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
EFMC-YMCS Young Medicinal Chemists' Symposium Book of Abstracts
/ - Nica : EFMC, 2022, 32-32
Skup
EFMC-YMCS Young Medicinal Chemists' Symposium
Mjesto i datum
Nica, Francuska, 08.09.2022. - 09.09.2022
Vrsta sudjelovanja
Pozvano predavanje
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
Docking, Complementarity principle, RMSD, Binding Pose, AlteQ
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Farmacija
