Computational Approaches In Cheminformatics And Bioinformatics PDF Download
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| Author | : Rajarshi Guha |
| Publisher | : John Wiley & Sons |
| Total Pages | : 299 |
| Release | : 2012-01-04 |
| Genre | : Science |
| ISBN | : 0470384417 |
Download Computational Approaches in Cheminformatics and Bioinformatics Book in PDF, ePub and Kindle
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.
| Author | : Navneet Sharma |
| Publisher | : Academic Press |
| Total Pages | : 510 |
| Release | : 2021-05-21 |
| Genre | : Business & Economics |
| ISBN | : 0128217472 |
Download Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Book in PDF, ePub and Kindle
Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics
| Author | : Tudor I. Oprea |
| Publisher | : John Wiley & Sons |
| Total Pages | : 515 |
| Release | : 2006-03-06 |
| Genre | : Science |
| ISBN | : 3527604200 |
Download Chemoinformatics in Drug Discovery Book in PDF, ePub and Kindle
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.
| Author | : Alexandre Varnek |
| Publisher | : John Wiley & Sons |
| Total Pages | : 665 |
| Release | : 2017-06-22 |
| Genre | : Science |
| ISBN | : 1119137985 |
Download Tutorials in Chemoinformatics Book in PDF, ePub and Kindle
30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.
| Author | : Lodhi, Huma |
| Publisher | : IGI Global |
| Total Pages | : 418 |
| Release | : 2010-07-31 |
| Genre | : Computers |
| ISBN | : 1615209123 |
Download Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques Book in PDF, ePub and Kindle
"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current research in machine learning and their applications to chemoinformatics tasks"--Provided by publisher.
| Author | : Leonid Gorb |
| Publisher | : Springer |
| Total Pages | : 556 |
| Release | : 2014-11-07 |
| Genre | : Science |
| ISBN | : 9401792577 |
Download Application of Computational Techniques in Pharmacy and Medicine Book in PDF, ePub and Kindle
The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.
| Author | : Jürgen Bajorath |
| Publisher | : Humana Press |
| Total Pages | : 588 |
| Release | : 2010-09-22 |
| Genre | : Science |
| ISBN | : 9781607618386 |
Download Chemoinformatics and Computational Chemical Biology Book in PDF, ePub and Kindle
Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular BiologyTM series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.
| Author | : Aman Chandra Kaushik |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 281 |
| Release | : 2023-09-08 |
| Genre | : Science |
| ISBN | : 1839161620 |
Download Cheminformatics and Bioinformatics at the Interface with Systems Biology Book in PDF, ePub and Kindle
| Author | : Amalia Stefaniu |
| Publisher | : BoD – Books on Demand |
| Total Pages | : 192 |
| Release | : 2020-07-15 |
| Genre | : Medical |
| ISBN | : 1838800670 |
Download Cheminformatics and its Applications Book in PDF, ePub and Kindle
Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.
| Author | : Payam Behzadi |
| Publisher | : BoD – Books on Demand |
| Total Pages | : 151 |
| Release | : 2020-12 |
| Genre | : Bioinformatics |
| ISBN | : 1789853664 |
Download Computational Biology and Chemistry Book in PDF, ePub and Kindle
The use of computers and software tools in biochemistry (biology) has led to a deep revolution in basic sciences and medicine. Bioinformatics and systems biology are the direct results of this revolution. With the involvement of computers, software tools, and internet services in scientific disciplines comprising biology and chemistry, new terms, technologies, and methodologies appeared and established. Bioinformatic software tools, versatile databases, and easy internet access resulted in the occurrence of computational biology and chemistry. Today, we have new types of surveys and laboratories including "in silico studies" and "dry labs" in which bioinformaticians conduct their investigations to gain invaluable outcomes. These features have led to 3-dimensioned illustrations of different molecules and complexes to get a better understanding of nature.
