This book focuses on applications of compound library design and virtual screening to expand the bioactive chemical space, to target hopping of chemotypes to identify synergies within related drug discovery projects or to repurpose known drugs, to propose mechanism of action of compounds, or to identify off-target effects by cross-reactivity analys

Biological and chemical sciences have undergone an unprecedented transformation, reflected by the huge use of parallel and automated technologies in key fields such as genome sequencing, DNA chips, nanoscale functional biology or combinatorial chemistry. It is now possible to generate and store from tens of thousands to millions of new small molecules, based on enhanced chemical synthesis strategies. Automated screening of small molecules is one of the technologies that has revolutionized biology, first developed for the pharmaceutical industry and recently introduced in academic laboratories. High-throughput and high-content screening allow the identification of bioactive compounds in collections of molecules (chemical libraries), being effective on biological targets defined at various organisational scales, from proteins to cells to complete organisms. These bioactive molecules can be therapeutic drug candidates, molecules for biotech, diagnostic or agronomic applications, or tools for basic research. Handling a large number of biological (genomic and post-genomic), chemical and experimental information, screening approaches cannot be envisaged without any electronic storage and mathematical treatment of the data. “Chemogenomics and Chemical Genetics” is an introductory manual presenting methods and concepts making up the basis for this recent discipline. This book is dedicated to biologists, chemists and computer scientist beginners. It is organized in brief, illustrated chapters with practical examples. Clear definitions of biological, chemical and IT concepts are given in a glossary section to help readers who are not familiar with one of these disciplines. "Chemogenomics and Chemical Genetics" should therefore be helpful for students (from Bachelor's degree level), technological platform engineers, and researchers in biology, chemistry, bioinformatics, cheminformatics, both in biotech and academic laboratories.

Computational Immunology: Applications focuses on different mathematical models, statistical tools, techniques, and computational modelling that helps in understanding complex phenomena of the immune system and its biological functions. The book also focuses on the latest developments in computational biology in designing of drugs, targets, biomarkers for early detection and prognosis of a disease. It highlights the applications of computational methods in deciphering the complex processes of the immune system and its role in health and disease. This book discusses the most essential topics, including Next generation sequencing (NGS) and computational immunology Computational modelling and biology of diseases Drug designing Computation and identification of biomarkers Application in organ transplantation Application in disease detection and therapy Computational methods and applications in understanding of the invertebrate immune system S Ghosh is MSc, PhD, PGDHE, PGDBI, is PhD from IICB, CSIR, Kolkata, awarded the prestigious National Scholarship from the Government of India. She has worked and published extensively in glycobiology, sialic acids, immunology, stem cells and nanotechnology. She has authored several publications that include books and encyclopedia chapters in reputed journals and books.

With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Whereas some "microarray" or "bioinformatics" scientists among us may have been criticized as doing "cataloging research", the majority of us believe that we are sincerely exploring new scientific and technological systems to benefit human health, human food and animal feed production, and environmental protections. Indeed, we are humbled by the complexity, extent and beauty of cross-talks in various biological systems; on the other hand, we are becoming more educated and are able to start addressing honestly and skillfully the various important issues concerning translational medicine, global agriculture, and the environment. The two volumes of this book present a series of high-quality research or review articles in a timely fashion to this emerging research field of our scientific community.

Computational Approaches for Novel Therapeutic and Diagnostic Designing to Mitigate SARS-CoV2 Infection: Revolutionary Strategies to Combat Pandemics compiles information about various computational bioinformatic approaches that can help combat viral infection. The book includes working knowledge of various molecular docking and molecular dynamic simulation approaches that have been exploited for drug repurposing and drug designing purpose. In addition, it sheds light on reverse vaccinomics and immunoinformatic approaches for vaccine designing against SARS-CoV2 infection. This book is an essential resource for researchers, bioinformaticians, computational biologists, computational chemists and pharmaceutical companies who are working on the development of effective and specific therapeutic interventions and point-of-care diagnostic devices using various computational approaches. - Covers computational based approaches for designing and repurposing drugs - Discusses immunoinformatic and reverse vaccinomic approaches for effective vaccine design - Categorizes information about artificial intelligence-based drug screening and diagnostic tools

This book focuses on the use of Artificial Intelligence and Machine Learning (AI/ML) based techniques to solve issues related to communication networks, their layers, as well as their applications. The book first offers an introduction to recent trends regarding communication networks. The authors then provide an overview of theoretical concepts of AI/ML, techniques and protocols used in different layers of communication. Furthermore, this book presents solutions that help analyze complex patterns in user data and ultimately improve productivity. Throughout, AI/ML-based solutions are provided, for topics such as signal detection, channel modeling, resource optimization, routing protocol design, transport layer optimization, user/application behavior prediction, software-defined networking, congestion control, communication network optimization, security, and anomaly detection. The book features chapters from a large spectrum of authors including researchers, students, as well as industrials involved in research and development.