Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4

Keyphrases

• Template-based 100%
• Grand Challenges 100%
• Conformer Selection 100%
• Pose Prediction 100%
• Enhanced Sampling 100%
• Ensemble Docking 100%
• Selection Performance 100%
• Near-native 66%
• Docking Calculations 66%
• Protein Structure 33%
• Structural Information 33%
• Haddock 33%
• Docking Program 33%
• Binding Site 33%
• Transmembrane 33%
• Apoprotein 33%
• Protein Targeting 33%
• Possible Sources 33%
• Heavy Atoms 33%
• Native Protein 33%
• Native Conformation 33%
• Native-like 33%
• Error Sources 33%
• β-site APP-cleaving Enzyme 1 (BACE1) 33%
• Autodock 4.2 33%
• Ligand Conformation 33%
• Aspartic Protease 33%
• Pocket Shape 33%
• AutoDock 33%

Biochemistry, Genetics and Molecular Biology

• Conformation 100%
• DNA Template 100%
• Protein Structure 20%
• Binding Site 20%
• AutoDock 20%
• Beta-Secretase 1 20%
• Protease 20%
• Aspartic Acid 20%