5YY6
Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors 1
6LU7
Optimization Rules for SARS-CoV-2 M pro Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site 1
5TGZ, 5XRA
Exploring the Ligand Efficacy of Cannabinoid Receptor 1 (CB1) using Molecular Dynamics Simulations 2
5U09, resolution of 2.6 Å for CB1 receptor and 5ZTY, resolution 2.8 Å for CB2 receptor
Virtual screening using docking and molecular dynamics of cannabinoid analogs against CB1 and CB2 receptors 6
6W63
Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target 4
6LU7
In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors 1
6R3K
Structure-Based Pharmacophore Modeling, Virtual Screening,Molecular Docking, ADMET, and Molecular Dynamics (MD)Simulation of Potential Inhibitors of PD-L1 from the Library ofMarine Natural Products 1
4QJW
Identification of non-classical hCA XII inhibitors using combination of computational approaches for drug design and discovery 1
1HHP
Ligand Binding Pathways and Conformational Transitions of the HIV Protease 1
PDB ID – not available
Development of Effective Therapeutic Molecule from Natural Sources against Coronavirus Protease 1