Advances in QSAR Modeling

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR).

Author: Kunal Roy

Publisher: Springer

ISBN: 3319568507

Category: Science

Page: 555

View: 737

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

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.

Author: Tomasz Puzyn

Publisher: Springer Science & Business Media

ISBN: 9781402097836

Category: Science

Page: 414

View: 207

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.

3D QSAR in Drug Design

We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors.

Author: Hugo Kubinyi

Publisher: Springer Science & Business Media

ISBN: 0306468581

Category: Science

Page: 353

View: 673

Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

Advances in Computational Modeling and Simulation

This book covers leading-edge technologies from different domains such as computation in optimization and control, multiscale and multiphysics modeling and computation analysis, environmental modeling, modeling approaches to enterprise ...

Author: Rallapalli Srinivas

Publisher: Springer Nature

ISBN: 981167857X

Category: Chemistry

Page: 243

View: 153

The book presents select proceedings of Global meet on Computational Modelling and Simulation, Recent Innovations, Challenges and Perspectives, 2020. This book covers leading-edge technologies from different domains such as computation in optimization and control, multiscale and multiphysics modeling and computation analysis, environmental modeling, modeling approaches to enterprise systems and services, finite element analysis, dependability and security, high-performance computation/cloud computing applications, computational biology and chemistry and computational mechanics. The primary goal of this book is to strengthen pre-eminence in computational modeling and simulation by catalyzing the transformative use of innovative developments in a wide range of disciplines to achieve lasting societal impact. The book discusses on how to perform simulation of large complex dynamic systems in an efficient manner using advanced computational analysis. The inter-disciplinary nature of the book would be a valuable reference for academicians and research scientists, industrialists interested in modelling and simulation driven by computational technology.

Oncology Breakthroughs in Research and Practice

with cross validating the generated models and testing the data not included in the training set (i.e., the external validation) is an important step for QSAR experiments. The QSAR modeling problems can be related to model prediction ...

Author: Management Association, Information Resources

Publisher: IGI Global

ISBN: 1522506381

Category: Medical

Page: 980

View: 111

Advancements in cancer diagnosis and treatment have extended the lives of many patients facing numerous types of cancer over the years. Research on best practices, new drug development, early identification, and treatment continues to advance with the ultimate goal of uncovering a cure for cancer in all its forms. Oncology: Breakthroughs in Research and Practice features international perspectives on cancer identification, treatment, and management methodologies in addition to patient considerations and outlooks for the future. This collection of emerging research provides valuable insight for researchers, graduate-level students, and professionals in the medical field.

Chemometrics and Cheminformatics in Aquatic Toxicology

QSAR/QSPR modeling in the design of drug candidates with balanced pharmacodynamic and pharmacokinetic properties. In: Advances in QSAR Modeling, Challenges and Advances in Computational Chemistry and Physics, vol. 24 (ed.

Author: Kunal Roy

Publisher: John Wiley & Sons

ISBN: 1119681596

Category: Science

Page: 592

View: 669

Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

Advanced Sorption Process Applications

The pseudo-second-order model and TSNE have been the models that best describe the kinetics parameter and solute sorption ... In this regard, the last section of this chapter illustrates briefly some of the advances of QSAR models ...

Author: Serpil Edebali

Publisher: BoD – Books on Demand

ISBN: 1789848180

Category: Science

Page: 218

View: 756

At the beginning of the twenty-firstst century, separation processes presented a comprehensive application of the major operations performed by various industries, such as chemical, food, environmental, and biotechnology. Sorption, one of the preferred separation processes because of its effectiveness at different interfaces, has caught the attention of many scientists. This book is aimed at gaining a general knowledge of sorption and a number of extremely important applications, as well as recognizing its functions and paramount importance in chemical and biochemical plants, including environmental treatment. Moreover, progress in the phenomenon is highlighted in this book. To help provide instruction in the important sorption processes, we have chosen authors who have extensive industrial and academic experience in closing the gap between theory and practice. Crucial progress in the theoretical information section of sorption has been achieved, mainly through the development of new techniques that examine the usage of various sorbents, including nanomaterials for the removal of various pollutants. We have subdivided the book into several sections, one of which is focused on applications of the sorption process, which presents real results of the recent studies and gives a source of up-to-date literature. The relationship between the sorption process and isotherm and kinetics modeling is analyzed in another chapter. This book will be a reference book for those who are interested in sorption techniques from various industries.

Advances in Bioinformatics

HQSAR yields one of the demonstrations of QSAR modeling that was attained in a refiective analysis of the data set. Randomization of testing and redistributing the activity data which attempt the statistical model to relate the ...

Author: Vijai Singh

Publisher: Springer Nature

ISBN: 9813361913

Category: Science

Page: 446

View: 509

This book presents the latest developments in bioinformatics, highlighting the importance of bioinformatics in genomics, transcriptomics, metabolism and cheminformatics analysis, as well as in drug discovery and development. It covers tools, data mining and analysis, protein analysis, computational vaccine, and drug design. Covering cheminformatics, computational evolutionary biology and the role of next-generation sequencing and neural network analysis, it also discusses the use of bioinformatics tools in the development of precision medicine. This book offers a valuable source of information for not only beginners in bioinformatics, but also for students, researchers, scientists, clinicians, practitioners, policymakers, and stakeholders who are interested in harnessing the potential of bioinformatics in many areas.

Encyclopedia of Bioinformatics and Computational Biology

Big data in structure-property studies – From definitions to models. In: Leszczynski, J., Roy, K. (Eds.), Advances in QSAR Modeling With Applications in Pharmaceutical, Chemical, Food, Agricultural, and Environmental Sciences.

Author:

Publisher: Elsevier

ISBN: 0128114320

Category: Medical

Page: 3284

View: 849

Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases

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

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.

Author: Roy, Kunal

Publisher: IGI Global

ISBN: 1466681373

Category: Technology & Engineering

Page: 727

View: 264

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.