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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

2023-06-10 Science
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Release : 2023-06-10
Genre : Science
Kind : eBook
Book Rating : 011/5 ( reviews)

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Book Synopsis QSPR/QSAR Analysis Using SMILES and Quasi-SMILES by : Alla P. Toropova

Download or read book QSPR/QSAR Analysis Using SMILES and Quasi-SMILES written by Alla P. Toropova. This book was released on 2023-06-10. Available in PDF, EPUB and Kindle. Book excerpt: This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-SMILES is a sequence of special symbols-codes that reflect molecular features and codes of experimental conditions. SMILES and quasi-SMILES serve as a basis to develop QSPR/QSAR as well Nano-QSPR/QSAR via the Monte Carlo calculation that provides the so-called optimal descriptors for QSPR/QSAR models. The book presents a reliable technology for developing Nano-QSPR/QSAR while it also includes the description of the algorithms of the Monte Carlo optimization. It discusses the theory and practice of the technique of variational authodecoders (VAEs) based on SMILES and analyses in detail the index of ideality of correlation (IIC) and the correlation intensity index (CII) which are new criteria for the predictive potential of the model. The mathematical apparatus used is simple so that students of relevant specializations can easily follow. This volume is a valuable contribution to the field and will be of great interest to developers of models of physicochemical properties and biological activity, chemical technologists, and toxicologists involved in the area of drug design.

A Primer on QSAR/QSPR Modeling

2015-04-11 Science
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Release : 2015-04-11
Genre : Science
Kind : eBook
Book Rating : 816/5 ( reviews)

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Book Synopsis A Primer on QSAR/QSPR Modeling by : Kunal Roy

Download or read book A Primer on QSAR/QSPR Modeling written by Kunal Roy. This book was released on 2015-04-11. Available in PDF, EPUB and Kindle. Book excerpt: 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.

New Frontiers in Nanochemistry: Concepts, Theories, and Trends

2020-05-06 Science
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Release : 2020-05-06
Genre : Science
Kind : eBook
Book Rating : 145/5 ( reviews)

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Book Synopsis New Frontiers in Nanochemistry: Concepts, Theories, and Trends by : Mihai V. Putz

Download or read book New Frontiers in Nanochemistry: Concepts, Theories, and Trends written by Mihai V. Putz. This book was released on 2020-05-06. Available in PDF, EPUB and Kindle. Book excerpt: The final volume of this new innovative and informative three-volume set explains and explores the essential basic and advanced concepts from various areas within the nanosciences. This volume primarily focuses on increasing awareness of sustainable nanochemistry, meaning the social and economic impact of nanochemistry, in order to mitigate ecological resource depletion and to promote the exploration of nature as a resource for future benefits. This volume adopts a pharmacological lens, examining the multitude of ways in which nano-research can contribute to the development of pharmaceutical drugs and paying particular attention to toxicology and renewable energy within nanochemistry. Under the vast expertise of the editor, the volume contains 34 entries contributed by renowned international scientists and scholars. The content in this volume covers topics such as anti-HIV agents, ecotoxicology, solar cells and photovoltaic phenomena, spectral-SAR, and more—alphabetically organized and accompanied by equations, figures, and brief letters in order to emphasize the potential applications of the concepts discussed.

New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set

2022-05-30 Science
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Release : 2022-05-30
Genre : Science
Kind : eBook
Book Rating : 099/5 ( reviews)

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Book Synopsis New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set by : Mihai V. Putz

Download or read book New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set written by Mihai V. Putz. This book was released on 2022-05-30. Available in PDF, EPUB and Kindle. Book excerpt: New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set explains and explores the important fundamental and advanced modern concepts from various areas of nanochemistry and, more broadly, the nanosciences. This innovative and one-of-a kind set consists of three volumes that focus on structural nanochemistry, topological nanochemistry, and sustainable nanochemistry respectively, collectively forming an explicative handbook in nanochemistry. The compilation provides a rich resource that is both thorough and accessible, encompassing the core concepts of multiple areas of nanochemistry. It also explores the content through a trans-disciplinary lens, integrating the basic and advanced modern concepts in nanochemistry with various examples, applications, issues, tools, algorithms, and even historical notes on the important people from physical, quantum, theoretical, mathematical, and even biological chemistry.

Multi-Scale Approaches in Drug Discovery

2017-02-14 Computers
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Release : 2017-02-14
Genre : Computers
Kind : eBook
Book Rating : 42X/5 ( reviews)

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Book Synopsis Multi-Scale Approaches in Drug Discovery by : Alejandro Speck-Planche

Download or read book Multi-Scale Approaches in Drug Discovery written by Alejandro Speck-Planche. This book was released on 2017-02-14. Available in PDF, EPUB and Kindle. Book excerpt: Drug discovery is an expensive, time-consuming process and the modern drug discovery community is constantly challenged not only with discovering novel bioactive agents to combat resistance from known diseases and fight against new ones, but to do so in a way that is economically effective. Advances in both experimental and theoretical/computational methods envisage that the greatest challenges in drug discovery can be most successfully addressed by using a multi-scale approach, drawing on the specialties of a whole host of different disciplines. Multi-Scale Approaches to Drug Discovery furnishes chemists with the detail they need to identify drug leads with the highest potential before isolating and synthesizing them to produce effective drugs with greater swiftness than classical methods may allow. This significantly speeds up the search for more efficient therapeutic agents. After an introduction to multi-scale approaches outlining the need for and benefits of their use, the book goes on to explore a range of useful techniques and research areas, and their potential applications to this process. Profiling drug binding by thermodynamics, machine learning for predicting enzyme sub-classes, and multitasking models for computer-aided design and virtual compound screening are discussed, before the book goes on to review Alkaloid Menispermaceae leads, natural chemotherapeutic agents and methods for speeding up the design and virtual screening of therapeutic peptides. Flavonoids as multi-target compounds are then explored, before the book concludes with a review of Quasi-SMILES as a novel tool. Collecting together reviews and original research contributions written by leading experts in the field, Multi-Scale Approaches to Drug Discovery highlights cutting-edge approaches and practical examples of their implementation for those involved in the drug discovery process at many different levels. Using the combined knowledge of medicinal, computational, pharmaceutical and bio- chemists, it aims to support growth in the multi-scale approach to promote greater success in the development of new drugs. Offers practical guidance on ways to implement multiscale approaches for increased efficiency in drug discovery Draws on the experience of a highly skilled team of authors under the editorial guidance of one of the field's leading experts Includes cutting-edge techniques at the forefront of medicinal chemistry and drug discovery optimization

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