Molecular Descriptors for Chemoinformatics

Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools – from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc. ). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

The long-awaited second edition of the successful book covering molecular switches now in two volumes! Providing principles and applications this book brings you everything you need to know about molecular switches – a hot topic in the nanoworld. The major classes of molecular switches including catenanes, rotaxanes, azobenzenes together with polymer and biomolecular switching systems and DNA based switches are covered. Chemists and material scientists interested in one of the most innovative areas of their science will benefit greatly from reading this book. «This book will appeal most to organic chemists, because of the way new structures are introduced through their synthesis, but it will also provide a useful introduction for other scientists, provided they are conversant with molecular structures.» (Organic and Biomolecular Chemistry) «… a comprehensive and up-to-date insight …» (Chemistry & Industry)

The latest knowledge on molecular motors is vital for the understanding of a wide range of biological and medical topics: cell motility, organelle movement, virus transport, developmental asymmetry, myopathies, and sensory defects are all related to the function or malfunction of these minute molecular machines. Since there is a vast amount of information on motor mechanisms and potential biomedical and nanobiotechnological applications, this handbook fulfills the need for a collection of current research results on the functionality, regulation, and interactions of cytoskeletal, DNA, and rotary motors. Here, leading experts present a concise insight, ranging from atomic structure, biochemistry, and biophysics to cell biology, developmental biology and pathology. Basic principles and applications make this book a valuable reference tool for researchers, professionals, and clinicians alike – all set to become a «classic» in the years to come.

From artificial surfaces to living cells, Molecular Nano Dynamics, Vol. I and Vol. II explores more than 40 important methods for dynamic observation of the nanoscale. Edited by absolute science greats from Japan, this two-volume set covers all important aspects of this topic: nanoscale spectroscopy and characterization tools, nanostructure dynamics, single living cell dynamics, active surfaces, and single crystals. Destined to be the definitive reference work on nanoscale molecular dynamics and their observation for years to come, this is a must-have reference for chemists, physicists, physical chemists, theoretical chemists, and materials scientists.

Carbon based pi-conjugated materials offer a broad range of applications, going from molecular electronics and single molecule devices to nanotechnology, plastic electronics and optoelectronics. The proper physical description of such materials is in between that of molecular solids and that of low-dimensional covalent semiconductors. This book is a comprehensive review of their elementary excitations processes and dynamics, which merges the two viewpoints, sometimes very different if not contrasting. In each chapter, a broad tutorial introduction provides a solid physical background to the topic, which is further discussed based on recent experimental results obtained via state-of-the-art techniques. Both the molecular, intra-chain character and the solid state, inter-molecular physics is addressed. Reports on single molecule and single polymer chain spectroscopy introduce the on-site phenomena. Several chapters are dedicated to nano-probes, steady state and transient spectroscopies. The highly ordered state, occurring in single crystals, is also discussed thoroughly. Finally, less conventional tools such as THz spectroscopy are discussed in detail. The book provides a useful introduction to the field for newcomers, and a valid reference for experienced researchers in the field.

In this first integrated view, practically each of the world's leading experts has contributed to this one and only authoritative resource on the topic. Bringing systems biology to cellular energetics, they address in detail such novel concepts as metabolite channeling and medical aspects of metabolic syndrome and cancer.

Discover the exciting, promising field of molecular level artificial photosynthesis This special volume of Progress in Inorganic Chemistry presents the theory and practice of molecular artificial photosynthesis-a field holding tremendous promise now that molecular solar energy materials are fast becoming competitive with their solid-state counterparts. The only book on the market to address this important area of inorganic research, Molecular Level Artificial Photosynthetic Materials shows us, in effect, how to imitate the complex natural processes of photosynthesis-featuring state-of-the-art strategies and techniques for creating artificial photosynthetic devices at the molecular level. It takes a multidisciplinary approach, drawing on materials science techniques used in the design of solar energy devices, examining the molecular nature of the chemistry involved, and applying existing knowledge in inorganic photochemistry and photophysics to the growing pool of molecular photonic materials. Composed of seven superbly crafted contributions by leading experts in the field, this comprehensive work * Describes molecular components integrated within nanophase materials, gels, zeolites, thin films, and layered solids * Uses novel time resolved vibrational spectroscopies to elucidate fundamental electron and energy transfer mechanisms in complex supramolecular compounds * Highlights practical applications such as the conversion of light into electricity, solar detoxification of pollutants, and the production of useful fuels-including the splitting of water into hydrogen and oxygen * Points to areas of future research and usefulness for inorganic photochemists, as well as for students, chemists, material scientists, physicists, and engineers in a wide range of fields