Applied Chemoinformatics: Achievements and Future Opportunities, Materials Informatics: Methods, Tools, and Applications, Chemoinformatics: Basic Concepts and Methods, Wiley-VCH マテリアルズ・インフォマティクス 特選3冊セット, 9783527342013, 9783527341214, 9783527331093

Wiley-VCH マテリアルズ・インフォマティクス 特選3冊セット

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Wiley-VCH マテリアルズ・インフォマティクス 特選3冊セット




Applied Chemoinformatics: Achievements and Future Opportunities
Materials Informatics: Methods, Tools, and Applications
Chemoinformatics: Basic Concepts and Methods
Wiley-VCH マテリアルズ・インフォマティクス 特選3冊セット
著者・編者 Engel, T. and Gasteiger, J.
Isayev, O. et al.
Engel, T. and Gasteiger, J.
発行元 Wiley-VCH
発行年/月 2018年4月
装丁 Hardcover
ISBN 978-3-527-34201-3
発送予定 海外倉庫よりお取り寄せ 2-3週間以内に発送致します

Description (Applied Chemoinformatics: Achievements and Future Opportunities)

Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.



1 Introduction
3 Prediction of Physicochemical Properties of Compounds
4 Chemical Reactions
5 Structure–Spectrum Correlations and Computer-Assisted Structure Elucidation
6.1 Drug Discovery: An Overview
6.2 Bridging Information on Drugs, Targets, and Diseases
6.3 Chemoinformatics in Natural Product Research
6.4 Chemoinformatics of Chinese Herbal Medicines
6.5 PubChem
6.6 Pharmacophore Perception and Applications
6.7 Prediction, Analysis, and Comparison of Active Sites
6.8 Structure-Based Virtual Screening
6.9 Prediction of ADME Properties
6.10 Prediction of Xenobiotic Metabolism
6.11 Chemoinformatics at the CADD Group of the National Cancer Institute
6.12 Uncommon Data Sources for QSAR Modeling
6.13 Future Perspectives of Computational Drug Design
7 Computational Approaches in Agricultural Research
8 Chemoinformatics in Modern Regulatory Science
9 Chemometrics in Analytical Chemistry
10 Chemoinformatics in Food Science
11 Computational Approaches to Cosmetics Products Discovery
12 Applications in Materials Science
13 Process Control and Soft Sensors
14 Future Directions


Description (Materials Informatics: Methods, Tools, and Applications)

Provides everything readers need to know for applying the power of informatics to materials science

There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials.

Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodological Aspects of Materials Informatics and Practical Aspects and Applications. The first part focuses on developments in software, databases, and high-throughput computational activities. Chapter topics include open quantum materials databases; the ICSD database; open crystallography databases; and more. The second addresses the latest developments in data mining and machine learning for materials science. Its chapters cover genetic algorithms and crystal structure prediction; MQSPR modeling in materials informatics; prediction of materials properties; amongst others.

-Bridges the gap between materials science and informatics
-Covers all the known methodologies and applications of materials informatics
-Presents case studies that illustrate the power of materials informatics in guiding the experimental quest for new materials
-Examines the state-of-the-art software and tools being used today

Materials Informatics: Methods, Tools and Applications is a must-have resource for materials scientists, chemists, and engineers interested in the methods of materials informatics.



1 Crystallography Open Database: History, Development, and Perspectives
2 The Inorganic Crystal Structure Database (ICSD): A Tool for Materials Sciences
3 Pauling File: Toward a Holistic View
4 From Topological Descriptors to Expert Systems: A Route to Predictable Materials
5 A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database
6 Modeling Materials Quantum Properties with Machine Learning
7 Automated Computation of Materials Properties
8 Cognitive Chemistry: The Marriage of Machine Learning and Chemistry to Accelerate Materials Discovery
9 Machine Learning Interatomic Potentials for Global Optimization and Molecular Dynamics Simulation


Description (Chemoinformatics: Basic Concepts and Methods)

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.



1 Introduction
2 Principles of Molecular Representations
3 Computer Processing of Chemical Structure Information
4 Representation of Chemical Reactions
5 The Data
6 Databases and Data Sources in Chemistry
7 Searching Chemical Structures
8 Computational Chemistry
9 Modeling and Prediction of Properties (QSPR/QSAR)
10 Calculation of Structure Descriptors
11 Data Analysis and Data Handling (QSPR/QSAR)
12 QSAR/QSPR Revisited
13 Bioinformatics
14 Future Directions