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

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.

• Explores state-of-the-art molecular docking methods that integrate AI and machine learning
• Provides practical guidance on docking workflows, scoring functions, and benchmarking tools
• Covers applications in drug discovery, precision therapeutics, and multi-omics integration
• Includes case studies on cancer, neurological diseases, and infectious diseases
• Addresses ethical, legal, and regulatory perspectives in computational drug design

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