The article "Molecular Docking and Structure-Based Drug Design Strategies" by Leonardo G. Ferreira, Ricardo N. dos Santos, Glaucius Oliva, and Adriano D. Andrico explores the integration of computational and experimental strategies in drug discovery, focusing on molecular docking methods. Molecular docking is a powerful tool for predicting ligand conformations within macromolecular targets and estimating binding free energy. The authors discuss the advantages and limitations of various docking algorithms, emphasizing the importance of understanding these to develop effective strategies. They also review structure-based drug design (SBDD) and ligand-based drug design (LBDD) approaches, highlighting their applications in drug discovery. The article delves into the conformational search methods, scoring functions, and the handling of covalent bonds, flexibility, and structural water in molecular docking. Additionally, it covers virtual screening techniques, including ligand- and structure-based virtual screening (LBVS and SBVS), and provides examples of successful studies combining these methods to discover novel bioactive molecules. The review concludes with case studies on the discovery of Mycobacterium tuberculosis InhA inhibitors, proteasome inhibitors, and a new series of STAT3 inhibitors, demonstrating the practical applications of molecular docking and structure-based drug design strategies.The article "Molecular Docking and Structure-Based Drug Design Strategies" by Leonardo G. Ferreira, Ricardo N. dos Santos, Glaucius Oliva, and Adriano D. Andrico explores the integration of computational and experimental strategies in drug discovery, focusing on molecular docking methods. Molecular docking is a powerful tool for predicting ligand conformations within macromolecular targets and estimating binding free energy. The authors discuss the advantages and limitations of various docking algorithms, emphasizing the importance of understanding these to develop effective strategies. They also review structure-based drug design (SBDD) and ligand-based drug design (LBDD) approaches, highlighting their applications in drug discovery. The article delves into the conformational search methods, scoring functions, and the handling of covalent bonds, flexibility, and structural water in molecular docking. Additionally, it covers virtual screening techniques, including ligand- and structure-based virtual screening (LBVS and SBVS), and provides examples of successful studies combining these methods to discover novel bioactive molecules. The review concludes with case studies on the discovery of Mycobacterium tuberculosis InhA inhibitors, proteasome inhibitors, and a new series of STAT3 inhibitors, demonstrating the practical applications of molecular docking and structure-based drug design strategies.