Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools employed in computer-aided drug design (CADD) covering diverse therapeutic classes. Multiple components of Structure-Based Drug Discovery (SBDD) along with its workflow and associated challenges are presented while potential leads for Alzheimer’s disease (AD), antiviral agents, anti-human immunodeficiency virus (HIV) drugs, and leads for Severe Fever with Thrombocytopenia Syndrome Virus (SFTSV) disease are discussed in detail. Computational toxicological aspects in drug design and discovery, screening adverse effects, and existing or future in silico tools are highlighted, while a novel in silico tool, RASAR, which can be a major technique for small to big datasets when not much experimental data are present, is presented. The book also introduces the reader to the major drug databases covering drug molecules, chemicals, therapeutic targets, metabolomics, and peptides, which are great resources for drug discovery employing drug repurposing, high throughput, and virtual screening. This volume is a great tool for graduates, researchers, academics, and industrial scientists working in the fields of cheminformatics, bioinformatics, computational biology, and chemistry.

Drugs—Design. --- Molecules—Models. --- Chemistry—Data processing. --- Medicinal chemistry. --- Pharmacology. --- Structure-Based Drug Design. --- Molecular Modelling. --- Computational Chemistry. --- Medicinal Chemistry. --- Drug effects --- Medical pharmacology --- Medical sciences --- Chemicals --- Chemotherapy --- Drugs --- Pharmacy --- Chemistry, Medical and pharmaceutical --- Chemistry, Pharmaceutical --- Drug chemistry --- Medical chemistry --- Medicinal chemistry --- Pharmacochemistry --- Chemistry --- Physiological effect --- Pharmaceutical chemistry.

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.

Chemistry. --- Theoretical and Computational Chemistry. --- Math. Applications in Chemistry. --- Computer Appl. in Life Sciences. --- Chemistry --- Biology --- Chimie --- Biologie --- Mathematics. --- Data processing. --- Mathématiques --- Informatique --- Biology_xData processing. --- Chemistry_xMathematics. --- Physical Sciences & Mathematics --- Physical & Theoretical Chemistry --- Chemometrics. --- QSAR (Biochemistry) --- Quantitative structure-activity relationships (Biochemistry) --- Chemistry, Analytic --- Mathematics --- Measurement --- Statistical methods --- Chemistry, Physical and theoretical. --- Bioinformatics. --- Computational biology. --- Structure-activity relationships (Biochemistry) --- Physical sciences --- Analytical chemistry --- Bioinformatics . --- Computational biology . --- Bioinformatics --- Bio-informatics --- Biological informatics --- Information science --- Computational biology --- Systems biology --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Data processing

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and developing various solar cell systems through practical examples. Compared to most existing books in the market, which usually analyze existing solar cell approaches this volume provides a more comprehensive view on the field. Thus, it offers an in-depth discussion of the basic concepts of solar cell design and their development, leading to higher power conversion efficiencies. The book will appeal to readers who are interested in both fundamental and application-oriented research while it will also be an excellent tool for graduates, researchers, and professionals working in the field of photovoltaics and solar cell systems. .

Chemistry, Physical and theoretical. --- Renewable energy resources. --- Physical chemistry. --- Optical materials. --- Electronic materials. --- Energy policy. --- Energy and state. --- Organic chemistry. --- Theoretical and Computational Chemistry. --- Renewable and Green Energy. --- Physical Chemistry. --- Optical and Electronic Materials. --- Energy Policy, Economics and Management. --- Organic Chemistry. --- Organic chemistry --- Chemistry --- Energy and state --- Power resources --- State and energy --- Industrial policy --- Energy conservation --- Electronic materials --- Optics --- Materials --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Government policy --- Solar cells. --- Cells, Solar --- Direct energy conversion --- Photovoltaic cells --- Solar batteries --- Solar energy

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods.