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Handbook of Chemoinformatics Algorithms by Jean-Loup Faulon,Andreas Bender Pdf
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 persp
Tutorials in Chemoinformatics by Alexandre Varnek Pdf
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.
Chemoinformatics: Theory, Practice, & Products by Barry A. Bunin,Brian Siesel,Guillermo Morales,Jürgen Bajorath Pdf
Chemoinformatics is the use of information technology in the acquisition, analysis and management of data and information relating to chemical compounds and their properties. The purpose of this book is to provide computational scientists, medicinal chemists and biologists with complete practical information and underlying theory relating to modern Chemoinformatics and related drug discovery informatics technologies. This is an essential handbook for determining the right Chemoinformatics method or technology to use.
Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf
This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.
Handbook of Computational Chemistry by Jerzy Leszczynski Pdf
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Methodologies and Applications for Chemoinformatics and Chemical Engineering by Haghi, A. K. Pdf
In recent years, significant advances have been made in the development of chemistry and computer science integration into the fields of biomedical and chemical engineering, applying quantum principles to practical, macro-world science. Methodologies and Applications for Chemoinformatics and Chemical Engineering brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. This book is essential amongst chemists, engineers, and researchers in providing mutual communication between academics and industry professionals around the world.
Mathematical Chemistry and Chemoinformatics by Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski Pdf
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.
Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences by Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal Pdf
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
An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet Pdf
This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.
This textbook presents solid tools for in silico engineering biology, offering students a step-by-step guide to mastering the smart design of metabolic pathways. The first part explains the Design-Build-Test-Learn-cycle engineering approach to biology, discussing the basic tools to model biological and chemistry-based systems. Using these basic tools, the second part focuses on various computational protocols for metabolic pathway design, from enzyme selection to pathway discovery and enumeration. In the context of industrial biotechnology, the final part helps readers understand the challenges of scaling up and optimisation. By working with the free programming language Scientific Python, this book provides easily accessible tools for studying and learning the principles of modern in silico metabolic pathway design. Intended for advanced undergraduates and master’s students in biotechnology, biomedical engineering, bioinformatics and systems biology students, the introductory sections make it also useful for beginners wanting to learn the basics of scientific coding and find real-world, hands-on examples.
Bioinformatics Tools for Pharmaceutical Drug Product Development by Vivek Chavda,K. Anand,Vasso Apostolopoulos Pdf
BIOINFORMATICS TOOLS FOR Pharmaceutical DRUG PRODUCT DLEVELOPMENT A timely book that details bioinformatics tools, artificial intelligence, machine learning, computational methods, protein interactions, peptide-based drug design, and omics technologies, for drug development in the pharmaceutical and medical sciences industries. The book contains 17 chapters categorized into 3 sections. The first section presents the latest information on bioinformatics tools, artificial intelligence, machine learning, computational methods, protein interactions, peptide-based drug design, and omics technologies. The following 2 sections include bioinformatics tools for the pharmaceutical sector and the healthcare sector. Bioinformatics brings a new era in research to accelerate drug target and vaccine design development, improving validation approaches as well as facilitating and identifying side effects and predicting drug resistance. As such, this will aid in more successful drug candidates from discovery to clinical trials to the market, and most importantly make it a more cost-effective process overall. Readers will find in this book: Applications of bioinformatics tools for pharmaceutical drug product development like process development, pre-clinical development, clinical development, commercialization of the product, etc.; The ever-expanding application of this novel technology and discusses some of the unique challenges associated with such an approach; The broad and deep background, as well as updates, on recent advances in both medicine and AI/ML that enable the application of these cutting-edge bioinformatics tools. Audience The book will be used by researchers and scientists in academia and industry including drug developers, computational biochemists, bioinformaticians, immunologists, pharmaceutical and medical sciences, as well as those in artificial intelligence and machine learning.
Computational Intelligence, Communications, and Business Analytics by J. K. Mandal,Paramartha Dutta,Somnath Mukhopadhyay Pdf
The two volume set CCIS 775 and 776 constitutes the refereed proceedings of the First International Conference on Computational Intelligence, Communications, and Business Analytics, CICBA 2017, held in Kolkata, India, in March 2017. The 90 revised full papers presented in the two volumes were carefully reviewed and selected from 276 submissions. The papers are organized in topical sections on data science and advanced data analytics; signal processing and communications; microelectronics, sensors, intelligent networks; computational forensics (privacy and security); computational intelligence in bio-computing; computational intelligence in mobile and quantum computing; intelligent data mining and data warehousing; computational intelligence.
Special Topics in Drug Discovery by Taosheng Chen,Sergio Chai Pdf
Drug discovery involves multiple disciplines, technologies, and approaches. This book selects important topics related to drug discovery, including emerging tool (Chapter 1), cutting-edge approaches (Chapters 2, 3, and 4), examples of specific therapeutic area (Chapter 5), quality control in drug development (Chapter 6), and job and career opportunities in the pharmaceutical sector, a topic rarely covered by other books (Chapter 7). This book draws knowledge from experts actively involved in different areas of drug discovery from both industrial and academic settings. We hope that this book will facilitate your efforts in drug discovery.
Author : Dennis R. Salahub,Dongqing Wei Publisher : Royal Society of Chemistry Page : 411 pages File Size : 42,7 Mb Release : 2021-10-01 Category : Science ISBN : 9781839161780