Recent Advances in Molecular Docking
Methods, Tools, and Applications
by Khalid Raza
1st Edition
Publisher: Academic Press
Book Details
| Print ISBN | 9780443492532 |
| eText ISBN | 9780443492549 |
| Publisher | Academic Press |
| Publishing Year | 2026 |
| Edition | 1st Edition |
| Language | English |
| Pages | 570 |
The 1st Edition of Recent Advances in Molecular Docking, edited by Khalid Raza and published by Academic Press, provides a 570-page technical guide scheduled for release in June 2026. Available in print under ISBN 9780443492532, the volume details computational molecular docking methods combined with artificial intelligence and machine learning models. The text establishes how structural computational workflows can support drug target evaluations.
Specific computational methods are detailed throughout the text, including quantum mechanics and molecular mechanics (QM/MM) calculations coupled with molecular dynamics simulations. The text systematically examines virtual screening methodologies, high-throughput docking implementations, and structural drug repurposing strategies designed to evaluate complex molecular interactions.
To address large-scale implementation architecture, the text reviews cloud computing environments, high-performance computing platforms, and CUDA-based molecular docking frameworks. This computational coverage offers direct method guidance for bioinformaticians and computational biologists who build, test, and maintain automated in silico docking protocols within academic or industrial laboratory settings.
Table of Contents
Chapter 1: Fundamentals of Molecular Docking: Concepts, Terminology, Docking Types, and Scoring Functions
Chapter 2: Protein–Ligand Interaction and Binding Site Prediction
Chapter 3: Databases for Molecular Docking: PDB, ChEMBL, ZINC, PubChem
Chapter 4: Molecular Docking Workflows and Pipelines
Chapter 5: Molecular Docking Tools and Their Benchmarking: A Practical Guide for Interdisciplinary Researchers
Chapter 6: Quantum Mechanics and Molecular Mechanics (QM/MM) in Docking
Chapter 7: Molecular Dynamics and Its Integration with Docking Studies
Chapter 8: Docking Against GPCRs, Ion Channels, and Membrane Proteins
Chapter 9: Ensemble and Multi-Target Docking Approaches for Polypharmacology in Drug Discovery
Chapter 10: Virtual Screening and High-Throughput Docking: Finding Inhibitors Against P-gp Transporter for Treating Hepatocellular Carcinoma (HCC)
Chapter 11: AI-Driven Molecular Docking: Machine Learning Models, Deep Learning Scoring, and Advanced Docking Frameworks
Chapter 12: TAMARIND: A Unified Framework for Efficient and Accurate Ligand Docking via Deep Learning
Chapter 13: Unifying AI Systems and Elastic Clouds for Scalable CUDA-Based Molecular Docking Using Task Dependency Trees
Chapter 14: Advances in Structure-Based Drug Design: Principles and Case Studies in Therapeutic Development
Chapter 15: Docking in Cancer, Neurological Disorders, and Infectious Diseases
Chapter 16: Drug Repurposing Using Docking Approaches
Chapter 17: In Silico Study of Phytochemical, Synthetic, and Marine Compounds for Anti-Tubercular (Mycobacterium tuberculosis) Activity
Chapter 18: Structure-Based Drug Designing Using Plant-Derived Compounds: Case Studies
Chapter 19: Molecular Docking Meets Multi-Omics and Systems Biology: A New Era of Precision Therapeutics
Chapter 20: Leveraging Digital Twin Technology with Multi-Omics and Molecular Docking for Precision Oncology
Chapter 21: Challenges in Docking Accuracy and Reproducibility
Chapter 22: Correlation of Computational Molecular Docking Predictions with Experimental Outcomes
Chapter 23: Cloud and HPC Platforms for Molecular Docking and Simulation
Chapter 24: Ethical, Legal, and Regulatory Perspectives in Computational Drug Design
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