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Open access databases and datasets for drug discovery
With an overview of 90 freely accessible databases and datasets on all aspects of drug design, development, and discovery, Open Access Databases and Datasets for Drug Discovery is a comprehensive guide to the vast amount of “free data” available to today’s pharmaceutical researchers. The applicability of open-source data for drug discovery and development is analyzed, and their usefulness in comparison with commercially available tools is evaluated. The most relevant databases for small molecules, drugs and druglike substances, ligand design, protein 3D structures (both experimental and calculated), and human drug targets are described in depth, including practical examples of how to access and work with the data. The first part is focused on databases for small molecules, followed by databases for macromolecular targets and diseases. The final part shows how to integrate various open-source tools into the academic and industrial drug discovery and development process.
Natural Products Targeting Clinically Relevant Enzymes
Covers the full spectrum of clinically relevant enzymes that are known to be targeted by natural products. Key enzymes include acetylcholine esterase, angiotensin-I-converting enzyme, cyclooxygenase, dihydrofolate reductase, phospholipase A2, respiratory complexes, and many more. By connecting the diversity of medicinal natural product sources with their potential clinical applications, this volume serves as a companion for the medicinal chemist looking for innovative small molecule compounds as well as for pharmacologist interested in the clinical effects and mode of action of herbal and traditional medicines.
Nanotechnology and drug delivery : Principles and applications
Presents an overview of the rapidly developing field of nanotechnology applications in drug delivery systems and covers a variety of technologies and materials that help in achieving vast variation in the particle size needed in technology and drug delivery-based research. It discusses nanotechnology’s use in healthcare for the development of target-specific drug therapy and smart field systems and in the pharmaceutical industry to improve the quality, efficacy, and shelf life of medicines. Bringing together principles, theory, practice, and applications of nanotechnology.
Molecular docking for computer-aided drug design : Fundamentals, techniques, resources and applications
Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery.
Molecular and Cellular Signaling
A small number of signaling pathways, no more than a dozen or so, form a control layer that is responsible for all signaling in and between cells of the human body. The signaling proteins belonging to the control layer determine what kinds of cells are made during development and how they function during adult life. Malfunctions in the proteins belonging to the control layer are responsible for a host of human diseases ranging from neurological disorders to cancers. Most drugs target components in the control layer, and difficulties in drug design are intimately related to the architecture of the control layer. Molecular and Cellular Signaling provides an introduction to molecular and cellular signaling in biological systems with an emphasis on the underlying physical principles. The text is aimed at upper-level undergraduates, graduate students and individuals in medicine and pharmacology interested in broadening their understanding of how cells regulate and coordinate their core activities and how diseases arise when these regulatory systems malfunction, as well as those in chemistry, physics and computer science interested in pursuing careers in biological and medical physics, bioinformatics and systems biology. To that end, the book includes background information and review sections, and chapters on signaling in the immune, endocrine (hormonal) and nervous systems. It has chapters on cancer, apoptosis and gene regulation, and contains chapters on bacteria and viruses. In those chapters not specifically devoted to pathogens, connections between diseases, drugs and signaling are made. Each chapter also features a problem set to facilitate further discussion and understanding.
Modern medicines from plants : Botanical histories of some of modern medicine’s most important drugs
Features information on plants from which we obtain modern prescription medicines. It outlines their historical uses as herbal medicines in the past two millennia, using primary sources, and describes how extracts from them, and their semisynthetic and synthetic derivatives, were developed to be today’s therapeutic drugs and diagnostic chemicals. This book describes medicinal plants and their habitats, the diseases that their medicines treat, and the science of how they work.
Metastasis of Prostate Cancer
Without metastasis, prostate cancer would be both tolerable and treatable. The high incidence of indolent and organ confined disease is testament to this sweeping generalisation. Equally, if molecular markers of metastatic spread can be identified, then the choice of treatment for many patients would be easier and more radical, even curative. However, should prevention and treatment of the primary tumors prove difficult or impossible.
Metabolome Analyses : Strategies for Systems Biology
Metabolome Analyses is intended as a follow-up to Metabolic Profiling: Its Role in Biomarker Discovery and Gene Function Analysis (Kluwer, 2003). That text offered guidelines to currently available technology, bioinformatics and databases. Evidence was presented showing metabolic profiling as a valuable addition to genomics and proteomics strategies devoted to drug discovery and development. This book focuses on how metabolic profiling is being more comprehensively integrated with the other "omics" technologies. It provides more practical applications of such "panomics" or "Systems Biology" approaches. The expanding use of mass spectrometry as a measurement technology in metabolic profiling is addressed through demonstrated applications. The integration of metabolic profiling and proteomics is probably most developed for plant-based studies, which was not addressed in Volume 1. Other areas related to metabolic profiling continue to show significant development. These include database strategies and an increased acceptance by the pharmaceutical industry of metabolic profiling. Also covered is the use of in silico metabolic networks. Again the focus is primarily on the pharmaceutical industry but the importance of metabolic profiling to studies on human nutrition (a burgeoning area) is discussed.
Introduction to organic and medicinal chemistry
Designed to be an undergraduate reference textbook for students of chemistry who aim to select degree modules geared towards medicinal chemistry. The first two chapters offer an overview of basic organic chemistry, followed by organic synthesis in Chapter 3, with an emphasis on the importance of synthetic procedures in relation to the chemistry of drug design. In Chapter 4, the book covers foundational aspects of biochemistry and biomedical science to provide a basis for students understanding where and how drugs work on selected targets. Later, the book explains how medicines have been created for selected topics in medicinal chemistry – namely against pathogens, cancer and neurological targets.
Integrated pharmaceutics : Applied preformulation, product design, and regulatory science
Provides a comprehensive introduction to the creation and manufacture of effective dosage forms for drug delivery. It presents its subject following the principles of physical pharmacy, product design, and drug regulations. This tripartite structure allows readers to move from theory to practice, beginning from a firm foundation ...
Innovative dosage forms : Design and development at early stage
Provides information that is essential for the drug development effort Presents the latest advances in the field and describes in detail innovative formulations, such as nanosuspensions, micelles, and cocrystals Describes current approaches in early pre-formulation to achieve the best in vivo results Addresses regulatory and safety aspects, which are key considerations for pharmaceutical companies Includes case studies from recent drug development programs to illustrate the practical challenges of preformulation design
High performance computing for drug discovery and biomedicine
Explores the application of high-performance computing (HPC) technologies to computational drug discovery (CDD) and biomedicine. Collects CDD approaches that, together with HPC, can revolutionize and automate drug discovery process, such as knowledge graphs, natural language processing (NLP), Bayesian optimization, automated virtual screening platforms, alchemical free energy workflows, fragment-molecular orbitals (FMO), HPC-adapted molecular dynamic simulation (MD-HPC), and the potential of cloud computing for drug discovery. And delves into computational algorithms and workflows for biomedicine, featuring an HPC framework to assess drug-induced arrhythmic risk, digital patient applications relevant to the clinic, virtual human simulations, cellular and whole-body blood flow modeling for stroke treatments, prediction of the femoral bone strength from CT data, and many more subjects.
Guide to Biomolecular Simulations
Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Applications of molecular dynamics in biophysics range over many areas. They are used in the structure determination of macromolecules with x-ray and NMR data, the modelling of unknown structures from their sequence, the study of enzyme mechanisms, the estimation of ligand-binding free energies, the evaluation of the role of conformational change in protein function, and drug design for targets of known structures.
GPCRs as Therapeutic Targets ; 2-Vol. Set
Delivers an authoritative and in-depth compendium of a vibrant and active area of academic and industrial drug discovery. The book serves as an important reference for new and experienced researchers studying G protein-coupled receptors and discusses the molecular pharmacology of this important target class. It also includes up-to-date material on GPCR structures and structure-based drug design.
Frontiers in Anti-Infective Drug Discovery ; Vol.9
Covers a range of topics including rational drug design and drug discovery, medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, recent important patents, and structure-activity relationships. Frontiers in Anti-Infective Drug Discovery is a valuable resource for pharmaceutical scientists and post-graduate students seeking updated and critically important information for developing clinical trials and devising research plans in this field. The ninth volume of this series features 5 reviews that cover some aspects of clinical and pre-clinical antimicrobial drug development, with 2 chapters focusing on drugs to treat leishmaniasis and dengue fever, respectively. - Use of preclinical and early clinical data for accelerating antimicrobial drug development - Post-translational modifications: host defence mechanism, pathogenic weapon, and emerged target of anti-infective drugs - Scope and limitations on the potent antimicrobial activities of hydrazone derivatives - Current scenario of anti-leishmanial drugs and treatment - Dengue hemorrhagic fever: the potential repurposing drugs
From globular proteins to amyloids
Proposes a model and mechanism for explaining protein misfolding. Concepts presented are based on a model originally intended to show how proteins attain their native conformations. This model is quantitative in nature and founded upon arguments derived from information theory. It facilitates prediction and simulation of the amyloid fibrillation process, also identifying the progressive changes that occur in native proteins that lead to the emergence of amyloid aggregations. Introduces basic rules for protein folding, along with the conditions that result in misfolding Presents research that lies in treating the aqueous environment as a continuum rather than a set of individual water molecules (i.e. the classic representation) Provides practical applications for helping the prevention of amyloidosis and improving drug design
Ethnobotany : A phytochemical perspective
Explores the chemistry behind hundreds of plant medicines, dyes, fibers, flavors, poisons, insect repellants, and many other uses of botanicals. Bridging the gap between ethnobotany and chemistry, this book presents an introduction to botany, ethnobotany, and phytochemistry to clearly join these fields of study and highlight their importance in the discovery of botanical uses in modern industry and research. Part I. Ethnobotany, explores the history of plant exploration, current issues such as conservation and intellectual property rights, and a review of plant anatomy. An extensive section on plant taxonomy highlights particularly influential and economically important plants from across the plant kingdom. Part II. Phytochemistry, provides fundamentals of secondary metabolism, includes line drawings of biosynthetic pathways and chemical structures, and describes traditional and modern methods of plant extraction and analysis. The last section is devoted to the history of native plants and people and case studies on plants that changed the course of human history from five geographical regions: Africa, the Americas, Asia, Europe, and Ocean. Throughout the entire book, vivid color photographs bring science to life, capturing the essence of human botanical knowledge and the beauty of the plant kingdom.
Essential pharmaceutics
Essential Pharmaceutics is suited to this modern teaching style, and is the first book of its kind to provide the resources and skills needed for successful implementation of an active learning pharmaceutics course.This text offers a format that is specifically suited for integration in an active learning, team-based classroom setting
Drugs and a methodological compendium : From bench to bedside
Provides a meticulous view on methodological drug discovery and development insights from bench to bedside. Focus on computational modus operandi, pharmacological optimization approaches, modern high-throughput screening methods and in-vitro procedures, role of structural biologists in drug discovery and development, medicinal chemistry approaches for drug design, formulation and drug delivery, in-vivo evaluations of candidate molecules, clinical trial procedures and others. Covers specific case studies, regulatory approval proceedings, and industrial view point alongside the aforementioned conceptual layout. And at the same time, the volume integrates medical, biological, medicinal, pharmacological and computational streams, and it is suggested as an ideal guideline to a wide audience including molecular biologists, biochemist, pharmacologists, medicinal chemist, toxicologists, drug discovery and development researchers, and all other students interested in these disciplines.
Drug target selection and validation
Focuses on the computational aspects of early drug discovery, drug target identification, and validation. It revises current classical paradigms in target and phenotypic-based drug design with still ingrained approximations and concepts and discusses the research in the new network approach concept that include kinetic selectivity and metabolic analysis. Many often-overlooked approximations and concepts in drug discovery are fully covered. Drug Target Selection and Validation includes both introductory sections and research-based sections to be of use to both students and research scientists in drug discovery, design, kinetics and metabolic analysis. Pharmaceutical scientists, pharmaceutics, drug developers, pharmacologists, biomedical researchers in computer science, medicinal chemists, and precision medicine developers benefit from the information provided. The book concludes with a chapter on chemical and structural databases.
