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The second edition of Advances in Bioinformatics presents the latest developments in bioinformatics in gene discovery, genome analysis, genomics, transcriptomics, proteomics, metabolomics, metabolic flux analysis, drug discovery, and drug repurposing. It includes advancements in the applications of bioinformatics in the analysis of non-coding RNA, next-generation sequencing, gene synthesis, genome-scale modeling, high throughput drug screening, precision medicine, automation, artificial intelligence, and machine learning. Additionally, the book highlights some of the areas in which bioinformatics resources and methods are being developed to support the drug discovery pipeline. The chapter also discusses the role of bioinformatics in modeling and simulations of molecular biology systems in pathways identification and design. It is a valuable source of information for beginners in bioinformatics and students, researchers, scientists, clinicians, practitioners, policymakers, and stakeholders who are interested in harnessing the potential of bioinformatics in biomedical and allied sciences.

Bioinformatics. --- Proteins. --- Genomics. --- Chemoinformatics. --- Artificial intelligence. --- Cheminformatics. --- Artificial Intelligence.

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Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

Drugs --- QSAR (Biochemistry) --- Design. --- Chemistry. --- Chemoinformatics. --- Computer Applications in Chemistry. --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Chemistry --- Information science --- Computational chemistry --- Data processing --- Cheminformatics.

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More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.

Cheminformatics. --- Chemistry --- Mathematics. --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Information science --- Data processing

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Cheminformatics. --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Chemistry --- Information science --- Computational chemistry --- Data processing

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This book describes the state-of-the-art of chemoinformatics, bioinformatics, materials informatics and measurement/metrology informatics to develop drugs with desired activity or physicochemical properties and to optimize the functionality, efficacy, safety and quality of the compounds for drugs. Recently, "AI drug discovery", drug discovery research utilizing artificial intelligence technology such as machine learning, has attracted much attention. This book provides an overview of the four applied informatics fields and their applications in drug development for a wide spectrum of readers from learners to professional scientists in academia and industry. It focuses on the basic research stage of drug development with contributions from experts at the forefront of these fields. The authors hope that this book will be of assistance to explore new opportunities for collaboration between pharmaceutical science and informatics.

Medicinal chemistry. --- Pharmacy. --- Chemoinformatics. --- Bioinformatics. --- Medical informatics. --- Machine learning. --- Medicinal Chemistry. --- Cheminformatics. --- Health Informatics. --- Machine Learning.