Cheminformatics and its Applications

2020-07-15 Medical

Author : Amalia Stefaniu
Release : 2020-07-15
Genre : Medical
Kind : eBook
Book Rating : 670/5 ( reviews)

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Book Synopsis Cheminformatics and its Applications by : Amalia Stefaniu

Download or read book Cheminformatics and its Applications written by Amalia Stefaniu. This book was released on 2020-07-15. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development

2023-05-23 Medical

Author : Kunal Roy
Release : 2023-05-23
Genre : Medical
Kind : eBook
Book Rating : 391/5 ( reviews)

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Book Synopsis Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development by : Kunal Roy

Download or read book Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development written by Kunal Roy. This book was released on 2023-05-23. Available in PDF, EPUB and Kindle. Book excerpt: Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. - Presents chemometrics, cheminformatics and machine learning methods under a single reference - Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design - Highlights special topics of computational drug design and available tools and databases

Applied Chemoinformatics

2018-06-05 Science

Author : Thomas Engel
Release : 2018-06-05
Genre : Science
Kind : eBook
Book Rating : 01X/5 ( reviews)

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Book Synopsis Applied Chemoinformatics by : Thomas Engel

Download or read book Applied Chemoinformatics written by Thomas Engel. This book was released on 2018-06-05. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chemoinformatics in Drug Discovery

2006-03-06 Science

Author : Tudor I. Oprea
Release : 2006-03-06
Genre : Science
Kind : eBook
Book Rating : 200/5 ( reviews)

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Book Synopsis Chemoinformatics in Drug Discovery by : Tudor I. Oprea

Download or read book Chemoinformatics in Drug Discovery written by Tudor I. Oprea. This book was released on 2006-03-06. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

2021-05-21 Medical

Author : Navneet Sharma
Release : 2021-05-21
Genre : Medical
Kind : eBook
Book Rating : 472/5 ( reviews)

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Book Synopsis Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences by : Navneet Sharma

Download or read book Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences written by Navneet Sharma. This book was released on 2021-05-21. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Cheminformatics and its Applications

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