Advancing Bioactivity Prediction through Molecular Docking and Self-Attention

Keyphrases

• Drug-target Interaction 66%
• Interaction Graph 33%
• Protein-ligand Complex 33%
• Semi-supervised Learning 16%
• Multi-head Attention 16%
• Binding Pose 16%
• Crystal Structure Data 16%
• Ground Truth Data 16%
• Property Difference 16%
• Molecule Drugs 16%
• Candidate Screening 16%

Biochemistry, Genetics and Molecular Biology

• Biological Activity 100%
• Ligand Structure 18%
• Quantitative Structure Activity Relation 9%
• Pharmacokinetic Properties 9%

Pharmacology, Toxicology and Pharmaceutical Science

• Quantitative Structure Activity Relation 50%