Chemogenomics brings together the most powerful concepts in modern chemistry and biology, linking combinatorial chemistry with genomics and proteomics. This first reference devoted to the topic covers all stages of the early drug discovery process, from target selection to compound library and lead design. With the combined expertise of 20 research groups from academia and leading pharmaceutical companies, this is a must-have for every drug developer and medicinal chemist applying the powerful methods of chemogenomics to speed up the drug discovery process.

In the post-genomic era, one of the key challenges for drug discovery is making optimal use of the comprehensive genomic data available after the elucidation of the human genome and others in order to identify effective new medicines. Addressing this challenge, chemogenomics aims to identify systematically all ligands and modulators for all the gene products expressed and allows the accelerated exploration of their biological function. The subject brings together diverse disciplines including chemistry, genetics, chemo- and bioinformatics, structural biology, and biological screening in phenotypic and target-based assays.This book uniquely integrates reviews of the latest cutting-edge research by leaders in the various disciplines, providing a general, knowledge-centric overview of the different chemical, biological and informatics components. Unlike existing publications, the book focuses on how these disciplines interact efficiently for the rapid discovery of new targets and their effector molecules simultaneously. Examples of chemogenomics approaches pursued in academia as well as in biotech and pharmaceutical companies are also provided.

The establishment, analysis, prediction, and expansion of a comprehensive ligand-target Structure-Activity Relationship (SAR) in the post-genomic era presents a key research challenge for this century. In Chemogenomics: Methods and Applications, experts from academia and industry explore cutting-edge in vitro and in silico approaches available today and outline the relevant aspects of chemistry, biology, and molecular informatics which are the cornerstones of chemogenomics, thus combining introductory concepts with detailed methods and protocols. Covering topics such as target family-oriented compound library design, drug discovery targeting the purinome and co-factor binding sites, as well as the pocketome engine and molecular interaction field approaches, the book emphasizes systemization as an advantage to furthering the difficult science of drug discovery. As a volume in the highly successful Methods in Molecular BiologyTM series format, this work provides the kind of detailed description and implementation advice that is crucial for getting optimal results. Authoritative and practical, Chemogenomics: Methods and Applications presents content which will be of enormous value to those striving for the discovery of new and better therapies for diseases.

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.

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 analysis. Both ligand-based and structure-based in silico approaches, as reviewed in this book, play important roles for all these applications. Computational chemogenomics is expected to increase the quality and productivity of drug discovery and lead to the discovery of new medicines.

Chemical genomics is a highly interdisciplinary and very exciting field of research both in academics and in the life sciences industry. The Ernst Schering Research Foundation Workshop 58 was organized to bring together scientific leaders in the field to discuss the implications of chemical genomics for drug discovery. Various aspects of the interface between chemistry and biology are covered in this volume, such as chemogenomics efforts in the pharmaceutical industry, diversity-oriented synthesis, chemogenomic approaches to the study of cell function, screening technologies, and natural products as tools in chemical biology.

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