computational approaches in cheminformatics and bioinformatics

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Computational Approaches In Cheminformatics And Bioinformatics

Author : Rajarshi Guha
ISBN : 9781118131428
Genre : Science
File Size : 20. 51 MB
Format : PDF
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A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure, and similarly, encourages cheminformaticians to consider large biological systems such as protein targets and networks. Computational Approaches in Cheminformatics and Bioinformatics covers: Data sources available for modelling and prediction purposes Developments of conventional Quantitative Structure-Activity Relationships (QSAR) Computational tools for manipulating chemical and biological data Novel ways of probing the interactions between small molecules and proteins Also including insight from public (NIH), academic, and industrial sources (Novartis, Pfizer), this book offers expert knowledge to aid scientists through industry and academic study. The invaluable applications for drug discovery, cellular and molecular biology, enzymology, and metabolism make Computational Approaches in Cheminformatics and Bioinformatics the essential guidebook for evolving drug discovery research and alleviating the issue of chemical control and manipulation of various systems.

Systems Biology And Bioinformatics

Author : Kayvan Najarian
ISBN : 9781439882948
Genre : Medical
File Size : 86. 7 MB
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The availability of molecular imaging and measurement systems enables today’s biologists to swiftly monitor thousands of genes involved in a host of diseases, a critical factor in specialized drug development. Systems Biology and Bioinformatics: A Computational Approach provides students with a comprehensive collection of the computational methods used in what is being coined the digital era of biology. Written by field experts with proven track records, this authoritative textbook first provides an introduction to systems biology and its impact on biology and medicine. The book then reviews the basic principles of molecular and cell biology using a system-oriented approach, with a brief description of the high-throughput biological experiments that produce databases. The text includes techniques to discover genes, perform nucleotide and amino acid sequence matching, and estimate static gene dynamic pathways. The book also explains how to use system-oriented models to predict the behavior of biological systems for important applications such as rational drug design. The numerous examples and problem sets allow students to confidently explore practical systems biology applications using real examples with real biological data, making Systems Biology and Bioinformatics: A Computational Approach an ideal text for senior undergraduate and first-year graduate students.

Handbook Of Chemoinformatics Algorithms

Author : Jean-Loup Faulon
ISBN : 142008299X
Genre : Science
File Size : 79. 59 MB
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Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source. After a historical perspective of the applications of algorithms and graph theory to chemical problems, the book presents algorithms for two-dimensional chemical structures and three-dimensional representations of molecules. It then focuses on molecular descriptors, virtual screening methods, and quantitative structure–activity relationship (QSAR) models, before introducing algorithms to enumerate and sample chemical structures. The book also covers computer-aided molecular design, reaction network generation, and open source software and database technologies. The remaining chapters describe techniques developed in the context of bioinformatics and computational biology and their potential applications to chemical problems. This handbook presents a selection of algorithms relevant in practice, making the book useful to those working in the field. It offers an up-to-date account of many algorithmic aspects of chemoinformatics.

Pharmaceutical Data Mining

Author : Konstantin V. Balakin
ISBN : 0470567619
Genre : Medical
File Size : 76. 70 MB
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Leading experts illustrate how sophisticated computational data mining techniques can impact contemporary drug discovery and development In the era of post-genomic drug development, extracting and applying knowledge from chemical, biological, and clinical data is one of the greatest challenges facing the pharmaceutical industry. Pharmaceutical Data Mining brings together contributions from leading academic and industrial scientists, who address both the implementation of new data mining technologies and application issues in the industry. This accessible, comprehensive collection discusses important theoretical and practical aspects of pharmaceutical data mining, focusing on diverse approaches for drug discovery—including chemogenomics, toxicogenomics, and individual drug response prediction. The five main sections of this volume cover: A general overview of the discipline, from its foundations to contemporary industrial applications Chemoinformatics-based applications Bioinformatics-based applications Data mining methods in clinical development Data mining algorithms, technologies, and software tools, with emphasis on advanced algorithms and software that are currently used in the industry or represent promising approaches In one concentrated reference, Pharmaceutical Data Mining reveals the role and possibilities of these sophisticated techniques in contemporary drug discovery and development. It is ideal for graduate-level courses covering pharmaceutical science, computational chemistry, and bioinformatics. In addition, it provides insight to pharmaceutical scientists, principal investigators, principal scientists, research directors, and all scientists working in the field of drug discovery and development and associated industries.

An Introduction To Chemoinformatics

Author : Andrew R. Leach
ISBN : 1402062907
Genre : Computers
File Size : 72. 55 MB
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Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation. This text aims to provide an introduction to the major techniques of chemoinformatics.

Multiscale Modeling Of Particle Interactions

Author : Michael King
ISBN : 047057982X
Genre : Science
File Size : 24. 68 MB
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Discover how the latest computational tools are building our understanding of particle interactions and leading to new applications With this book as their guide, readers will gain a new appreciation of the critical role that particle interactions play in advancing research and developing new applications in the biological sciences, chemical engineering, toxicology, medicine, and manufacturing technology The book explores particles ranging in size from cations to whole cells to tissues and processed materials. A focus on recreating complex, real-world dynamical systems helps readers gain a deeper understanding of cell and tissue mechanics, theoretical aspects of multiscale modeling, and the latest applications in biology and nanotechnology. Following an introductory chapter, Multiscale Modeling of Particle Interactions is divided into two parts: Part I, Applications in Nanotechnology, covers: Multiscale modeling of nanoscale aggregation phenomena: applications in semiconductor materials processing Multiscale modeling of rare events in self-assembled systems Continuum description of atomic sheets Coulombic dragging and mechanical propelling of molecules in nanofluidic systems Molecular dynamics modeling of nanodroplets and nanoparticles Modeling the interactions between compliant microcapsules and patterned surfaces Part II, Applications in Biology, covers: Coarse-grained and multiscale simulations of lipid bilayers Stochastic approach to biochemical kinetics In silico modeling of angiogenesis at multiple scales Large-scale simulation of blood flow in microvessels Molecular to multicellular deformation during adhesion of immune cells under flow Each article was contributed by one or more leading experts and pioneers in the field. All readers, from chemists and biologists to engineers and students, will gain new insights into how the latest tools in computational science can improve our understanding of particle interactions and support the development of novel applications across the broad spectrum of disciplines in biology and nanotechnology.

Supramolecular Photochemistry

Author : V. Ramamurthy
ISBN : 9781118095294
Genre : Science
File Size : 38. 50 MB
Format : PDF
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This is the most updated, comprehensive collection of monographs on all aspects of photochemistry and photophysics related to natural and synthetic, inorganic, organic, and biological supramolecular systems. Supramolecular Photochemistry: Controlling Photochemical Processes addresses reactions in crystals, organized assemblies, monolayers, zeolites, clays, silica, micelles, polymers, dendrimers, organic hosts, supramolecular structures, organic glass, proteins and DNA, and applications of photosystems in confined media. This landmark publication describes the past, present, and future of this growing interdisciplinary area.

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