Recent Advances in Molecular Docking

Section I: Fundamentals of Molecular Docking<br>1. Fundamentals of Molecular Docking: Concepts, Terminology, Docking Types, and Scoring Functions<br>2. Protein–Ligand Interaction and Binding Site Prediction<br>3. Databases for Molecular Docking: PDB, ChEMBL, ZINC, PubChem<br><br>Section II: Computational Methods and Workflows<br>4. Molecular Docking Workflows and Pipelines<br>5. Molecular Docking Tools and Their Benchmarking: A Practical Guide for Interdisciplinary Researchers<br>6. Quantum Mechanics and Molecular Mechanics (QM/MM) in Docking<br>7. Molecular Dynamics and Its Integration with Docking Studies<br><br>Section III: Advanced Techniques and Integrative Approaches<br>8. Docking Against GPCRs, Ion Channels, and Membrane Proteins<br>9. Ensemble and Multi-Target Docking Approaches for Polypharmacology in Drug Discovery<br>10. Virtual Screening and High-Throughput Docking: Finding Inhibitors Against P-gp Transporter for Treating Hepatocellular Carcinoma (HCC)<br><br>Section IV: Artificial Intelligence and Machine Learning in Docking<br>11. AI-Driven Molecular Docking: Machine Learning Models, Deep Learning Scoring, and Advanced Docking Frameworks<br>12. TAMARIND: A Unified Framework for Efficient and Accurate Ligand Docking via Deep Learning<br>13. Unifying AI Systems and Elastic Clouds for Scalable CUDA-Based Molecular Docking Using Task Dependency Trees<br><br>Section V: Applications in Drug Discovery and Therapeutics<br>14. Advances in Structure-Based Drug Design: Principles and Case Studies in Therapeutic Development<br>15. Docking in Cancer, Neurological Disorders, and Infectious Diseases<br>16. Drug Repurposing Using Docking Approaches<br>17. In Silico Study of Phytochemical, Synthetic, and Marine Compounds for Anti-Tubercular (Mycobacterium tuberculosis) Activity<br>18. Structure-Based Drug Designing Using Plant-Derived Compounds: Case Studies<br>19. Molecular Docking Meets Multi-Omics and Systems Biology: A New Era of Precision Therapeutics<br>20. Leveraging Digital Twin Technology with Multi-Omics and Molecular Docking for Precision Oncology<br><br>Section VI: Validation, Platforms, and Future Perspectives<br>21. Challenges in Docking Accuracy and Reproducibility<br>22. Correlation of Computational Molecular Docking Predictions with Experimental Outcomes<br>23. Cloud and HPC Platforms for Molecular Docking and Simulation<br>24. Ethical, Legal, and Regulatory Perspectives in Computational Drug Design