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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
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 optimi...
Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
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.
Advances in QSAR Modeling
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.
Pharmaceutical Sciences: Breakthroughs in Research and Practice
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.
Practical Aspects of Computational Chemistry IV
The editors of this volume have compiled an important book that is a useful vehicle for important computational research - in the development of theoretical methodologies and their practical applications. Themes include new methodologies, state-of-the-art computational algorithms and hardware as well as new applications. This volume, Practical Aspects of Computational Chemistry IV, is part of a continuous effort by the editors to document recent progress made by eminent researchers. Most of these chapters have been collected from invited speakers from the annual international meeting: “Current Trends in Computational Chemistry” organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent Theoretical/Computational Chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Certainly, it is not possible to cover all topics related to the Computational Chemistry in a single volume but we hope that the recent contributions in the latest volume of this collection adequately highlight this important scientific area.
Computational Science and Its Applications - ICCSA 2007
This three-volume set constitutes the refereed proceedings of the International Conference on Computational Science and its Applications. These volumes feature outstanding papers that present a wealth of original research results in the field of computational science, from foundational issues in computer science and mathematics to advanced applications in almost all sciences that use computational techniques.
Bioceramics and Biocomposites
Provides comprehensive coverage of the research into and clinical uses of bioceramics and biocomposites Developments related to bioceramics and biocomposites appear to be one the most dynamic areas in the field of biomaterials, with multiple applications in tissue engineering and medical devices. This book covers the basic science and engineering of bioceramics and biocomposites for applications in dentistry and orthopedics, as well as the state-of-the-art aspects of biofabrication techniques, tissue engineering, remodeling, and regeneration of bone tissue. It also provides insight into the use of bionanomaterials to create new functionalities when interfaced with biological molecules or str...
Materials Science and Engineering: Concepts, Methodologies, Tools, and Applications
The design and study of materials is a pivotal component to new discoveries in the various fields of science and technology. By better understanding the components and structures of materials, researchers can increase its applications across different industries. Materials Science and Engineering: Concepts, Methodologies, Tools, and Applications is a compendium of the latest academic material on investigations, technologies, and techniques pertaining to analyzing the synthesis and design of new materials. Through its broad and extensive coverage on a variety of crucial topics, such as nanomaterials, biomaterials, and relevant computational methods, this multi-volume work is an essential reference source for engineers, academics, researchers, students, professionals, and practitioners seeking innovative perspectives in the field of materials science and engineering.
Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes
Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes stems from the experience of the EC funded project DEMETRA. This project combined institutes involved in the regulatory process of pesticides, industries of the sector and scientists to develop and offer original software for the prediction of ecotoxicity of pesticides. Then to be used within the dossier preparation for pesticide registration. The basis of this book is more than three-years of research activities, discussions, studies and successful models. This experience represents a useful example not only for the case of pesticides, but also for the prediction of ecotoxicity and toxicity in general. QSA...
