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Computational Toxicology
This second eidtion explores new and updated techniques used to understand solid target-specific models in computational toxicology. Chapters are divided into four sections, detailing molecular descriptors, QSAR and read-across, molecular and data modeling techniques, computational toxicology in drug discovery, molecular fingerprints, AI techniques, and safe drug design. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and key tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Computational Toxicology: Methods and Protocols, Second Editon aims to ensure successful results in the further study of this vital field.
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.
Data Analytics in Medicine: Concepts, Methodologies, Tools, and Applications
Advancements in data science have created opportunities to sort, manage, and analyze large amounts of data more effectively and efficiently. Applying these new technologies to the healthcare industry, which has vast quantities of patient and medical data and is increasingly becoming more data-reliant, is crucial for refining medical practices and patient care. Data Analytics in Medicine: Concepts, Methodologies, Tools, and Applications is a vital reference source that examines practical applications of healthcare analytics for improved patient care, resource allocation, and medical performance, as well as for diagnosing, predicting, and identifying at-risk populations. Highlighting a range of topics such as data security and privacy, health informatics, and predictive analytics, this multi-volume book is ideally designed for doctors, hospital administrators, nurses, medical professionals, IT specialists, computer engineers, information technologists, biomedical engineers, data-processing specialists, healthcare practitioners, academicians, and researchers interested in current research on the connections between data analytics in the field of medicine.
Paediatric Formulation
The development of paediatric medicines can be challenging since this is a different patient population with specific needs. A medicine designed for use in paediatric patients must consider the following aspects: patient population variability; the need for dose flexibility; route of administration; patient compliance; excipient tolerability. For example, the toxicity of excipients may differ in children compared to adults and children have different taste preferences. Globally, about 75% of drugs do not carry regulatory approval for use in children; worldwide, many medications prescribed for the treatment of paediatric diseases are used off-label, and less than 20% of package inserts have sufficient information for treating children. This book provides an update on both state-of-the-art methodology and operational challenges in paediatric formulation design and development. It aims at re-evaluating what is needed for more progress in the design and development of age-appropriate treatments for paediatric diseases, focusing on: formulation development; drug delivery design; efficacy, safety, and tolerability of drugs and excipients.
In Silico Methods for Drug Design and Discovery
This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
Combinatorial Library Design and Evaluation
This text traces developments in rational drug discovery and combinatorial library design with contributions from 50 leading scientists in academia and industry who offer coverage of basic principles, design strategies, methodologies, software tools and algorithms, and applications. It outlines the fundamentals of pharmacophore modelling and 3D Quantitative Structure-Activity Relationships (QSAR), classical QSAR, and target protein structure-based design methods.
Monoamine Oxidase
This detailed book examines the main methods to study mammalian monoamine oxidases (MAOs), ranging from cell biology to computational chemistry. Beginning with techniques on how to obtain pure samples of MAO A and MAO B, the volume continues by covering assays and techniques used to measure MAO enzymatic activity and perform inhibition studies, methods to address cellular localization and function of MAOs, either in cell lines or in animal models, as well as computational methods applied to rational drug design approaches that are used to develop new MAO inhibitors. Written for the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step and readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and practical, Monoamine Oxidase: Methods and Protocols serves as a vital resource for scientists who are interested in studying MAOs and other similar amine oxidase enzymes.
Virtual Screening: An Alternative or Complement to High Throughput Screening?
In the next couple of years the human genome will be fully sequenced. This will provide us with the sequence and overall function of all human genes as well as the complete genome for many micro-organisms. Subsequently it is hoped, by means of powerful bioinformatic tools, to determine the gene variants that contribute to various multifactorial diseases and genes that exist in certain infectious agents but not humans. As a consequence, this will allow us to define the most appropriate levels for drug intervention. It can be expected that the number of potential drug targets will increase, possibly by a factor of 10 or more. Nevertheless, sequencing the human genome or, for that matter, the g...
