Investigate of interaction of mu-opioid receptor with unbiased and biased ligands using molecular dynamics and machine learning

Tóm tắt

The primary objective of this thesis is to investigate, examine, and assess molecular docking using machine learning and deep learning models. The goals may be succinctly described as: 1. Overview of protein-ligand binding, molecular docking techniques, virtual screening, and de novo drug design. 4 2. Evaluate a deep learning approach for virtual screening that is capable of identifying compounds of the opioid family with a strong affinity for their receptors and verifying their effectiveness. 3. Evaluate a deep learning approach for molecular docking that is capable of identifying poses with a strong affinity for their receptors and verifying its effectiveness.