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Recent Advances in QSAR Studies
  • Language: en
  • Pages: 428

Recent Advances in QSAR Studies

This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.

Towards Efficient Designing of Safe Nanomaterials
  • Language: en
  • Pages: 378

Towards Efficient Designing of Safe Nanomaterials

The expanding field of nanotechnology is now one of the most promising areas of science. However, because some nanoparticles can have a negative impact on human health and the environment, the design of novel materials must always be accompanied by a comprehensive risk assessment. Until now, the information on the methods available has been fragmented and incomplete. This book is the first to provide a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques. Topics covered include: benefits versus risks, carbon based nanomaterials, environmental detection and quantitative analysis, chemometric modelling, human exposure assessment, toxicity testing, nano-QSAR, risk assessment strategies, policy and regulatory frameworks.

Computational Nanotoxicology
  • Language: en
  • Pages: 287

Computational Nanotoxicology

  • Type: Book
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  • Published: 2019-11-13
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  • Publisher: CRC Press

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).

Organic Pollutants Ten Years After the Stockholm Convention
  • Language: en
  • Pages: 486

Organic Pollutants Ten Years After the Stockholm Convention

Ten years after coming into force of the Stockholm Convention on Persistent Organic Pollutants (POPs), a wide range of organic chemicals (industrial formulations, plant protection products, pharmaceuticals and personal care products, etc.) still poses the highest priority environmental hazard. The broadening of knowledge of organic pollutants (OPs) environmental fate and effects, as well as the decontamination techniques, is accompanied by an increase in significance of certain pollution sources (e.g. sewage sludge and dredged sediments application, textile industry), associated with a potential generation of new dangers for humans and natural ecosystems. The present book addresses these aspects, especially in the light of Organic Pollutants risk assessment as well as the practical application of novel analytical methods and techniques for removing OPs from the environment. Providing analytical and environmental update, this contribution can be particularly valuable for engineers and environmental scientists.

Towards Efficient Designing of Safe Nanomaterials
  • Language: en
  • Pages: 379

Towards Efficient Designing of Safe Nanomaterials

This book is the first to provide a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques.

Recent Advances in Qsar Studies
  • Language: en
  • Pages: 440

Recent Advances in Qsar Studies

  • Type: Book
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  • Published: 2010-04-18
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  • Publisher: Springer

This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part is handbook-esque and consists of a comprehensive review of QSAR methodology written by outstanding scientists and highly experienced lecturers. It focuses on methodology and new ideas, providing readers with an idea of recent trends and developments in each part of QSAR strategy (descriptors, methods of modelling, validation). The second part highlights the interdisciplinary aspects and new areas of QSAR modelling. It outlines the theoretical framework together with practical applications. The most optimal solutions (descriptors, mathematical/statistical methods, validation) in the individual areas of interest (environmental risk assessment, drug design, etc.) are also discussed in more detail. "Recent Advances in QSAR Studies: Methods and Applications" is targeted at scientists focussed on developing new methodologies as well as researchers engaged in trying to solve specific problems via QSAR.

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
  • Language: en
  • Pages: 727

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

  • Type: Book
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  • Published: 2015-02-28
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  • Publisher: IGI Global

Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.

Optical Spectroscopy and Computational Methods in Biology and Medicine
  • Language: en
  • Pages: 540

Optical Spectroscopy and Computational Methods in Biology and Medicine

This multi-author contributed volume gives a comprehensive overview of recent progress in various vibrational spectroscopic techniques and chemometric methods and their applications in chemistry, biology and medicine. In order to meet the needs of readers, the book focuses on recent advances in technical development and potential exploitations of the theory, as well as the new applications of vibrational methods to problems of recent general interest that were difficult or even impossible to achieve in the not so distant past. Integrating vibrational spectroscopy and computational approaches serves as a handbook for people performing vibrational spectroscopy followed by chemometric analysis hence both experimental methods as well as procedures of recommended analysis are described. This volume is written for individuals who develop new methodologies and extend these applications to new realms of chemical and medicinal interest.

Practical Aspects of Computational Chemistry
  • Language: en
  • Pages: 468

Practical Aspects of Computational Chemistry

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Computational Approaches for Identifying Drugs Against Alzheimer's Disease
  • Language: en
  • Pages: 68

Computational Approaches for Identifying Drugs Against Alzheimer's Disease

  • Type: Book
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  • Published: 2017-03-23
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  • Publisher: diplom.de

Alzheimer’s disease is the most common form of dementia which is incurable. Although some kinds of memory loss are normal during aging, these are not severe enough to interfere with the level of function. ß-Secretase is an important protease in the pathogenesis of Alzheimer’s disease. Some statine-based peptidomimetics show inhibitory activities to the ß-secretase. To explore the inhibitory mechanism, molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on these analogues were performed. Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function o...