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Home > Medicine & Health Science textbooks > Medical specialties, branches of medicine > Pharmacology > Recent Advances in Molecular Docking: Methods, Tools, and Applications
Recent Advances in Molecular Docking: Methods, Tools, and Applications

Recent Advances in Molecular Docking: Methods, Tools, and Applications


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About the Book

Recent Advances in Molecular Docking: Methods, Tools, and Applications offers an authoritative guide to modern molecular docking techniques, emphasizing the integration of artificial intelligence and machine learning. The volume covers foundational principles, computational workflows, and advanced scoring functions, providing researchers and practitioners with practical tools to improve drug-target interaction predictions. It highlights applications across pharmaceuticals, including cancer, neurological disorders, and infectious diseases, which are all supported by real-world case studies. Challenges in docking accuracy, reproducibility, validation, and ethical and regulatory considerations are also covered. Authored by international experts, it bridges theoretical knowledge with practical applications, making it an essential resource for computational biologists, pharmacologists, and drug developers aiming to leverage AI-driven docking in precision medicine.

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

About the Author :
Dr. Khalid Raza is an Associate Professor at the Department of Computer Science, Jamia Millia Islamia, New Delhi, India, and an Adjunct Professor at UCSI University, Malaysia. He has over 14 years of teaching and research experience and previously served as an ICCR Chair Visiting Professor at Ain Shams University, Egypt. Dr. Raza has published more than 160 peer-reviewed papers and authored/edited over 15 books with Springer, Elsevier, and CRC Press. He serves as Academic Editor of PLoS ONE, BMC Artificial Intelligence, and Guest Editor of npj Precision Oncology, JoVE, and several other journals. Recipient of Clarivate’s (Web of Science) India Excellence Research Citation Award 2025, Dr. Raza is consistently featured in the World’s Top 2% Scientists list (2022–2025). His research focuses on AI, bioinformatics, and health informatics


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Product Details
  • ISBN-13: 9780443492532
  • Publisher: Elsevier Science Publishing Co Inc
  • Publisher Imprint: Academic Press Inc
  • Height: 235 mm
  • No of Pages: 570
  • Weight: 450 gr
  • ISBN-10: 0443492530
  • Publisher Date: 26 Jun 2026
  • Binding: Paperback
  • Language: English
  • Sub Title: Methods, Tools, and Applications
  • Width: 191 mm


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