THE LATEST BREAKTHROUGHS IN COMPUTER-AIDED DRUG DESIGN AND DELIVERY This definitive text provides in-depth information on computer-assisted techniques for discovering, designing, and optimizing new, effective, and safe drugs. Computer-Aided Drug Design and Delivery Systems offers objective and quantitative data on the use and delivery of drugs in humans. Enabling technologies such as bioinformatics, pharmacokinetics, biosensors, robotics, and bioinstruments are thoroughly discussed in this innovative work. Coverage includes: Computer-aided drug design (CADD) Drug delivery systems Bioinformatics of drug molecules and databases Lipase- and esterase-mediated drugs and drug intermediates Pharmacokinetics and pharmacodynamics of drugs Biomarkers, biosensors, and robotics in medicine Biomedical instrumentation
This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.
This book examines the role of computer-assisted techniques for discovering, designing, optimizing and manufacturing new, effective, and safe pharmaceutical formulations and drug delivery systems. The book discusses computational approaches, statistical modeling and molecular modeling for the development and safe delivery of drugs in humans. The application of concepts of QbD (Quality by Design), DoE (Design of Experiments), artificial intelligence and in silico pharmacokinetic assessment/simulation have been made a lot easier with the help of commercial software and expert systems. This title provides in-depth knowledge of such useful software with illustrations from the latest researches. The book also fills in the gap between pharmaceutics and molecular modeling at micro, meso and maro scale by covering topics such as advancements in computer-aided Drug Design (CADD), drug-polymer interactions in drug delivery systems, molecular modeling of nanoparticles and pharmaceutics/bioinformatics. This book provides abundant applications of computers in formulation designing and characterization are provided as examples, case studies and illustrations. Short reviews of software, databases and expert systems have also been added to culminate the interest of readers for novel applications in formulation development and drug delivery. Computer-aided pharmaceutics and drug delivery is an authoritative reference source for all the latest scholarly update on emerging developments in computed assisted techniques for drug designing and development. The book is ideally designed for pharmacists, medical practitioners, students and researchers.
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. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of molecular docking into one convenient resource
The first book of its kind to show the potential of quantum computing in drug delivery. Drug delivery systems (DDS) are defined as methods by which drugs are delivered to desired tissues, organs, cells, and subcellular organs for drug release and absorption through a variety of drug carriers. By controlling the precise level and/or location of a given drug in the body, side effects are reduced, doses are lowered, and new therapies are possible. Nevertheless, there are still significant obstacles to delivering certain medications to particular cells. Drug delivery methods change pharmacokinetic, pharmacodynamic, and drug release patterns to enhance product efficacy and safety, as well as patient convenience and compliance. Computational approaches in drug development enable quick screening of a vast chemical library and identification of possible binders by using modeling, simulation, and visualization tools. Quantum computing (QC) is a fundamentally new computing paradigm based on quantum mechanics rules that enables certain computations to be conducted significantly more rapidly and effectively than regular computing, and hence this has huge promise for the pharmaceutical sector. Significant advances in computational simulation are making it easier to comprehend the process of drug delivery. This book explores an important biophysical component of DDSs, and how computer modeling may help with the logical design of DDSs with enhanced and optimized characteristics. The book concentrates on computational research for various important types of nanocarriers, including dendrimers and dendrons, polymers, peptides, nucleic acids, lipids, carbon-based DDSs, and gold nanoparticles. Audience Researchers and industry scientists working in clinical research and disease management; pharmacists, formulation and pharmaceutical scientists working in R&D; computer science engineers applying deep learning and quantum computing in healthcare.
The Ernst Schering Research Foundation sponsored its 15th workshop in Berlin on October 19-21, 1994. Leading scientists from Europe and North America were invited to discuss computer-aided drug design in industrial research. Computer-aided drug design is a very exciting field and an intellec tual challenge, like playing chess. But these reasons are no longer suf ficient to justify using this method in industry, if they ever were. Fig. 1. The participants of the workshop VI Preface Therefore, when we, together with Prof. Hoyer, started to think about this workshop, our intentions quickly became clear. We were not so much interested in the very latest developments of methods or in computer-aided drug design itself - enough conferences have dealt with these topics. However, we were very interested in the usefulness and limitations of computer-aided drug design in the indu strial research process. A lot has changed in the pharmaceutical industry recently. These changes are gaining momentum, so it is the right time to think about the role of computer-aided drug design in this changing environment.
Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed. Highlights in silico approaches to drug design and discovery using computational tools and techniques Details ligand-based and structure-based drug design in a comprehensive and systematic approach Summarizes recent developments in computational drug design strategy as novel approaches of rational drug designing
The goal of every drug delivery system is to deliver the precise amount of a drug at a pre-programmed rate to the desired location in order to achieve the drug level necessary for the treatment. An essential guide for biomedical engineers and pharmaceutical designers, this resource combines physicochemical principles with physiological processes to facilitate the design of systems that will deliver medication at the time and place it is most needed.
Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.
