Benchmarking different docking protocols for predicting the binding poses of ligands complexed with cyclooxygenase enzymes and screening chemical libraries.

Sara ShamsianBabak SokoutiSiavoush Dastmalchi

Published in: BioImpacts : BI (2023)

The obtained results support the importance of choosing appropriate docking method for predicting ligand-receptor binding modes, and provide specific information about docking calculations on COXs ligands.

Keyphrases

molecular dynamics
molecular dynamics simulations
protein protein
density functional theory
binding protein
small molecule
monte carlo