Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment
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Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
QSAR in Safety Evaluation and Risk Assessment
QSAR in Safety Evaluation and Risk Assessment provides comprehensive coverage on QSAR methods, tools, data sources, and models focusing on applications in products safety evaluation and chemicals risk assessment.Organized into five parts, the book covers almost all aspects of QSAR modeling and application. Topics in the book include methods of QSAR, from both scientific and regulatory viewpoints; data sources available for facilitating QSAR models development; software tools for QSAR development; and QSAR models developed for assisting safety evaluation and risk assessment. Chapter contributors are authored by a lineup of active scientists in this field. The chapters not only provide professional level technical summarizations but also cover introductory descriptions for all aspects of QSAR for safety evaluation and risk assessment. - Provides comprehensive content about the QSAR techniques and models in facilitating the safety evaluation of drugs and consumer products and risk assesment of environmental chemicals - Includes some of the most cutting-edge methodologies such as deep learning and machine learning for QSAR - Offers detailed procedures of modeling and provides examples of each model's application in real practice
Aggregation of Luminophores in Supramolecular Systems
Supramolecular aggregation—driven by weak non-covalent interactions, such as van der Waals, π–π interactions, hydrogen bonding, and electrostatic—has been utilized to build sensing platforms with improved selectivity and sensitivity. Supramolecular aggregates, owing to cooperative interactions, higher sensitivity and selectivity, relatively weak and dynamic non-covalent interactions, and environmental adaptation, have achieved better sensing performance than that of molecular sensory systems that rely on sensors with delicate structures. Aggregation of Luminophores in Supramolecular System: From Mechanisms to Applications describes recent advances in supramolecular chemistry, in which the luminophores are almost non-luminescent in the molecular state, but become highly emissive in the aggregate state. These advances bring new opportunities and challenges for the development of supramolecular chemistry. The intermolecular non-covalent interactions have been considered to be the main driving forces for fabricating supramolecular systems with aggregating luminophores and have an important influence on the luminescence properties of the probes. Based on these unique properties, luminescent supramolecular aggregates have greatly promoted the development of novel materials for applications as sensors, bio-imaging agents, organic electronic devices, and in the field of drug delivery. Features: Discussion of fundamental and interdisciplinary aspects of the aggregation in supramolecular systems. Narration of intermolecular interactions and the photophysical phenomenon of aggregation in supramolecular systems. Comparative discussion on recent developments in aggregation-induced quenching (AIQ) and aggregation-induced emission (AIE), and drawbacks of AIQ. Description of the technological applications of aggregation as biological sensors, chemical sensors, organic electronic materials, and in the field of drug delivery. A convenient format for checking formulas and definitions. This book surveys highlights of the progress made in the field of the aggregation of luminophores in supramolecular chemistry. It is hoped that the work will form a foundation (and indeed a motivation) for new workers in the area, as well as also being useful to experienced supramolecular chemists. It may also aid workers in the biological area to see Nature’s aggregation in a new light. Further, the approach employed has been designed to provide readable background material for use with graduates, senior undergraduates, research professionals, and industries.