QSPR/QSAR Analysis Using SMILES and Quasi-SMILES PDF Download
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Author: Alla P. Toropova
Publisher: Springer Nature
ISBN: 3031284011
Category : Science
Languages : en
Pages : 470
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Book Description
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.
Author: Alla P. Toropova
Publisher: Springer Nature
ISBN: 3031284011
Category : Science
Languages : en
Pages : 470
Get Book Here
Book Description
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.
Author: Kunal Roy
Publisher: Springer
ISBN: 3319172816
Category : Science
Languages : en
Pages : 129
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Book Description
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.
Author: Mihai V. Putz
Publisher: CRC Press
ISBN: 0429663145
Category : Science
Languages : en
Pages : 362
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Book Description
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.
Author: Mihai V. Putz
Publisher: CRC Press
ISBN: 0429634099
Category : Science
Languages : en
Pages : 1479
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Book Description
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.
Author: Alejandro Speck-Planche
Publisher: Elsevier
ISBN: 008101242X
Category : Computers
Languages : en
Pages : 240
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Book Description
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
Author: Management Association, Information Resources
Publisher: IGI Global
ISBN: 1522517634
Category : Medical
Languages : en
Pages : 1614
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Book Description
The delivery of optimal pharmaceutical services to patients is a pivotal concern in the healthcare field. By examining current trends and techniques in the industry, processes can be maintained and improved. Pharmaceutical Sciences: Breakthroughs in Research and Practice provides comprehensive coverage of the latest innovations and advancements for pharmaceutical applications. Focusing on emerging drug development techniques and drug delivery for improved health outcomes, this book is ideally designed for medical professionals, pharmacists, researchers, academics, and upper-level students within the growing pharmaceutical industry.
Author: James Njuguna
Publisher: Woodhead Publishing
ISBN: 0128205105
Category : Technology & Engineering
Languages : en
Pages : 537
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Book Description
The first edition of Health and Environmental Safety of Nanomaterials: Polymer Nanocomposites and Other Materials Containing Nanoparticles was published in 2014, but since that time, new developments in the field of nanomaterials safety have emerged, both at release and exposure, along with the expanding applications of the nanomaterials side. Numerous studies have been dedicated to the issue of biophysical interactions of nanoparticles with the human body at the organ, cellular, and molecular levels. In this second edition, all the chapters have been brought fully up to date. There are also four brand new chapters on the biophysical interaction of nanoparticles with the human body; advanced modeling approaches to help elucidate the nanorisks; safety measures at work with nanoparticles; and the health and environmental risks of graphene. It provides key knowledge and information needs for all those who are working in the research and development sector and need to learn more about the safety of nanomaterials. - Focuses on the health and safety of polymer nanocomposites and other materials containing nanoparticles, as well as their medical and environmental implications - Discusses the fundamental nature of various biophysical interactions of nanoparticles with the human body - Looks at the physico-chemistry of nanoparticles and their uptake, translocation, transformation, transport, and biodistribution in mammalian and plant systems - Presents the structure–activity relationships and modeling of the interactions of nanoparticles with biological molecules, biochemical pathways, analysis of biomolecular signatures, and the development of biomarkers
Author: Agnieszka Gajewicz
Publisher: CRC Press
ISBN: 1000681424
Category : Medical
Languages : en
Pages : 307
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Book Description
The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of engineered nanoparticles, computational methods originally developed for regular (i.e., classic) chemicals cannot always be applied explicitly in nanotoxicology. Thus, the main idea of this book is to discuss the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. The book focuses on methodology. Among various in silico techniques, special attention is given to (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics); (ii) nanochemoinformatic methods (quantitative structure–activity relationship modeling, grouping, read-across); and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics).
Author: Vertika Shukla
Publisher: Springer
ISBN: 9811358893
Category : Science
Languages : en
Pages : 354
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Book Description
The prevailing global environmental crisis is primarily because of non-standardized parameters for environmental regulation. Unplanned expansion of economic activities, consideration for environmental conservation and several associated problems are emerging due to degradation in quality of ambient environment such as clean air, safe drinking water and quality of food, particularly in developing nations. Due to poor/casual execution of EIA protocol, newly developing countries are preferred destination for establishing pollution emitting industries, which results in degradation and depletion of natural resources. Lack of environmental policy intervention is another major attraction for establishing such industries in these nations. In order to ensure sustainable development, the highest priority issues include the monitoring and eradication of environmental problems which arise due to economic development. Initiation of any form of economic development primarily results in loss of forests and thus biodiversity, followed by deterioration in quality of air and contamination of natural resources. The worst impact of non-standardized economic development is the contamination of air, water and soil. Sustainable development ensures responsible interface with the environment to minimize the depletion or degradation of natural resources and ensure long term environmental quality. It involves integrated approaches in understanding the importance of environmental management systems and policy inventions leading to improved environmental performance. The present book is proposed to address the environmental concerns associated with economic development and approaches involved to attain sustainable economic development, which include monitoring of the quality of air, deforestation, quality of water resources, soil erosion and degradation of the natural environment.
Author: James Devillers
Publisher: CRC Press
ISBN: 1482296942
Category : Mathematics
Languages : en
Pages : 822
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Book Description
Topological Indices and Related Descriptors in QSAR and QSPR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
