Fundamental Concepts

Fundamental Concepts
Author: Fidele Ntie-Kang
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 480
Release: 2020-02-24
Genre: Science
ISBN: 3110579359

Vol. 1 of Chemoinformatics of Natural Products presents an overview of natural products chemistry, discussing the chemical space of naturally occurring compounds, followed by an overview of computational methods.

Progress in the Chemistry of Organic Natural Products 110

Progress in the Chemistry of Organic Natural Products 110
Author: A. Douglas Kinghorn
Publisher: Springer Nature
Total Pages: 274
Release: 2019-10-16
Genre: Science
ISBN: 3030146324

The book summarizes important aspects of cheminformatics that are relevant for natural product research. It highlights cheminformatics tools that help to match natural products with their respective biological targets or off-targets, and discusses the potential and limitations of this approach.

Advanced Concepts and Applications

Advanced Concepts and Applications
Author: Fidele Ntie-Kang
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 343
Release: 2021-11-22
Genre: Science
ISBN: 3110668890

Vol. 2 of Chemoinformatics of Natural Products introduces the reader to the currently available tools for toxicity prediction, drug property prediction, an enumeration of compounds, scaffolds and functional groups in nature, computational methods for lead identification, metabolite biosynthesis, etc. Selected case studies and hands-on tutorial exercises have been included.

Applied Chemoinformatics

Applied Chemoinformatics
Author: Thomas Engel
Publisher: John Wiley & Sons
Total Pages: 660
Release: 2018-06-05
Genre: Science
ISBN: 352734201X

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.

Theoretical and Computational Chemistry Aspects

Theoretical and Computational Chemistry Aspects
Author: Ponnadurai Ramasami
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 210
Release: 2021-10-25
Genre: Science
ISBN: 3110739763

Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) – Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.

Natural Products Chemistry

Natural Products Chemistry
Author: Tatiana G. Volova
Publisher: CRC Press
Total Pages: 292
Release: 2020-11-17
Genre: Medical
ISBN: 1000751554

Natural Products Chemistry: Biomedical and Pharmaceutical Phytochemistry focuses on the development of biochemical, biomedical and their applications. It highlights the importance of accomplishing an integration of engineering with biology and medicine to understand and manage the scientific, industrial, and clinical aspects. It also explains both the basic science and the applications of biotechnology-derived pharmaceuticals, with special emphasis on their clinical use. The biological background provided enables readers to comprehend the major problems in biochemical engineering and formulate effective solutions. This title also expands upon current concepts with the latest research and applications, providing both the breadth and depth researchers need. The book also introduces the topic of natural products chemistry with an overview of key concepts. This book is aimed at professionals from industry, academicians engaged in chemical science or natural product chemistry research, and graduate-level students.

Green and Sustainable Processing

Green and Sustainable Processing
Author: Ponnadurai Ramasami
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 177
Release: 2021-10-25
Genre: Science
ISBN: 3110726149

Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) – Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.

Applied Chemoinformatics

Applied Chemoinformatics
Author: Thomas Engel
Publisher: John Wiley & Sons
Total Pages: 744
Release: 2018-04-19
Genre: Science
ISBN: 3527806547

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.

Accelerated Materials Discovery

Accelerated Materials Discovery
Author: Phil De Luna
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 215
Release: 2022-02-21
Genre: Computers
ISBN: 3110738082

Typical timelines to go from discovery to impact in the advanced materials sector are between 10 to 30 years. Advances in robotics and artificial intelligence are poised to accelerate the discovery and development of new materials dramatically. This book is a primer for any materials scientist looking to future-proof their careers and get ahead of the disruption that artificial intelligence and robotic automation is just starting to unleash. It is meant to be an overview of how we can use these disruptive technologies to augment and supercharge our abilities to discover new materials that will solve world’s biggest challenges. Written by world leading experts on accelerated materials discovery from academia (UC Berkeley, Caltech, UBC, Cornell, etc.), industry (Toyota Research Institute, Citrine Informatics) and national labs (National Research Council of Canada, Lawrence Berkeley National Labs).