This book updates knowledge on recent advances in computational, biophysical and bioinformatics tools/techniques and their practical applications in modern drug design and discovery paradigm. It also encompasses fundamental principles, advanced methodologies and applications of various CADD approaches including several cutting-edge areas; presenting recent developments covering ongoing trends in the field of computer-aided drug discovery. Having contributions by a global team of experts, the book is expected to be an ideal resource for drug discovery scientists, medicinal chemists, pharmacologists, toxicologists, phytochemists, biochemists, biologists, R&D personnel, researchers, students, teachers and those working in the field of drug discovery. It will fill the knowledge gaps that exist in the current CADD approaches and methodologies/ protocols being widely used in both academic and research practices. Further, a special focus on current status of various computational drug design approaches (SBDD, LBDD, de novo drug design, pharmacophore-based search), bioinformatics tools and databases, computational screening and modeling of phytochemicals/natural products, artificial intelligence and machine learning, and network pharmacology and systems biology would certainly guide researchers, students or readers to conduct their research in the emerging area(s) of interest. It is also expected to be highly beneficial to various stakeholders working in the pharmaceutical and biotechnology industries (R&D), the academic as well as research sectors.

This new volume presents exciting recent advances in drug repurposing and computational approaches for the discovery and development of drugs against certain difficult-to-treat and life-threatening diseases, including microbial infections, parasitic diseases, brain disorders, and cancer. Drug repurposing is defined as identifying new pharmacological indications from old, existing, failed, investigational, already marketed, or FDA approved drugs/pro-drugs, and the application of these newly developed drugs to the treatment of diseases other than the drug’s original intended therapeutic use. The application of computational techniques in discovery research does not only help in the development of drugs from leads or existing drug molecules, but also can be of useful for the repurposing of existing drug candidates. This book is primarily aimed at delivering information on various computational techniques, tools, and databases being utilized for drug repurposing and for identifying the uses of existing drug candidates on different emerging or deadly diseases. With contributions from a global team of experts (academicians, scientists, and researchers), this volume, Drug Repurposing and Computational Drug Discovery: Strategies and Advances, explores the sophisticated tools and techniques of drug repurposing and computational drug discovery. It provides up-to-date and in-depth information on the state-of-the-art strategies and techniques being utilized for the discovery of therapeutic candidates from existing natural leads, synthetic compounds, and/or drug molecules by experimental (in vitro, in vivo) as well as computational (in silico) techniques. Drug repurposing and computational approaches addressed in the book target the discovery and development of drugs for microbial infections (bacterial, fungal, viral, COVID-19), parasitic diseases and neglected tropical diseases (NTDs), malignant diseases (cancer), inflammatory diseases, cardiovascular disorders, diabetes, and aging and neurological (CNS) disorders. In addition, the challenges and regulatory issues encountered in drug repurposing and computational drug discovery programs are looked at, offering perspectives for future directions. In addition, the challenges and regulatory issues encountered in drug repurposing and computational drug discovery programs are looked at, offering perspectives for future directions. Key highlights of the book: Presents cutting-edge strategies currently available in drug repurposing-based and computational drug discovery programs Looks at potential advantages and clinical utilities of drug repurposing in the treatment of infectious illness, malignant diseases, and rare and difficult-to-treat diseases Discusses drug discovery approaches using natural sources, phytochemicals, synthetic derivatives, existing drugs, or lead molecules by computational/database screening and experimental screening Considers the legal regulations and ramifications of drug repurposing The volume will be a useful resource to those working in the area of drug discovery and development research, such as drug discovery scientists, medicinal chemists, pharmacologists, toxicologists, phytochemists, biochemists, clinicians, R&D personnel, researchers, healthcare professionals students, teachers, and many others.

Phytochemistry, Computational Tools and Databases in Drug Discovery presents the state-of-the-art in computational methods and techniques for drug discovery studies from medicinal plants. Various tools and databases for virtual screening and characterization of plant bioactive compounds and their subsequent predictions on biological targets for the discovery of new drugs against specific diseases are presented, along with computational tools for the prediction of the toxic effects of phytochemicals on living systems. The book also provides in-depth insight on the applications of these computational tools as well as the databases that describe the interactions of phytochemicals with diseases along with predictions for druggable bioactive compounds. Useful for drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists and analytical chemists, this book clearly presents the various computational techniques, tools and databases for phytochemical research.

Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed.