Hugo Kubinyi
Список книг автора Hugo KubinyiMolecular Descriptors for Chemoinformatics. Volume I: Alphabetical Listing / Volume II: Appendices, References
The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several «walk-through» reading lists of selected keywords for novice users.
Virtual Screening. Principles, Challenges, and Practical Guidelines
Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to «real» screening that requires cost- and labor-intensive laboratory testing with previously synthesized drug compounds. Unique in its focus on the end user, this is a real «how to» book that does not presuppose prior experience in virtual screening or a background in computational chemistry. It is both a desktop reference and practical guide to virtual screening applications in drug discovery, offering a comprehensive and up-to-date overview. Clearly divided into four major sections, the first provides a detailed description of the methods required for and applied in virtual screening, while the second discusses the most important challenges in order to improve the impact and success of this technique. The third and fourth, practical parts contain practical guidelines and several case studies covering the most important scenarios for new drug discovery, accompanied by general guidelines for the entire workflow of virtual screening studies. Throughout the text, medicinal chemists from academia, as well as from large and small pharmaceutical companies report on their experience and pass on priceless practical advice on how to make best use of these powerful methods.
Drug Bioavailability. Estimation of Solubility, Permeability, Absorption and Bioavailability
The gold standard for industrial research now completely revised in line with current trends in the field, with all contributions extensively updated or rewritten. In 21 chapters readers can benefit from the key working knowledge of today's leading pharmaceutical companies, including Pfizer, AstraZeneca, and Roche. Drug developers from industry and academia present all the factors governing drug bioavailability, complete with practical examples and real-life data. Part I focuses on in vitro and in vivo measurements of physicochemical properties, such as membrane permeability and ionization. Part II discusses solubility and gastrointestinal absorption, while the third part is devoted to metabolism and excretory mechanisms. The much revised and expanded part IV surveys current in silico approaches to predict drug properties needed to estimate the bioavailability of any new drug candidate. The final part shows how poor bioavailability may be improved by various approaches during the development process. No other publication offers the same level of treatment on this crucial topic in modern drug development.
Drug-Membrane Interactions. Analysis, Drug Distribution, Modeling
Barrier, reservoir, target site – those are but some of the possible functions of biological lipid membranes in the complex interplay of drugs with the organism. A detailed knowledge of lipid membranes and of the various modes of drug-membrane interaction is therefore the prerequisite for a better understanding of drug action. Many of today's pharmaceuticals are amphiphilic or catamphiphilic, enabling them to interact with biological membranes. Crucial membrane properties are surveyed and techniques to elucidate drug-membrane interactions presented, including computer-aided predictions. Effects of membrane interaction on drug action and drug distribution are discussed, and numerous examples are given. This unique reference volume builds on the authors' long experience in the study of drug-membrane interaction. Recommended reading for everyone involved in pharmaceutical research.
Combinatorial Chemistry. A Practical Approach
As we enter the new millennium, combinatorial chemistry is providing significant impetus to new innovations in synthetic chemistry. Combinatorial chemistry has rapidly become the rising star among research methods, allowing scientists to efficiently test the feasibility of a multitude of new compounds. The pursuit of new drugs is but one challenging field in which these combinatorial methods are particularly advantageous, helping researchers meet the modern-day demands of a highly competitive environment. This book emphasises that modern combinatorial synthesis is possible not only in the solid phase, but also in solutions. Moreover, it discusses computer-assisted methods as well as the apparatus and instrumentation required for the combinatorial method. Successful and experienced researchers in the leading pharmaceutical companies and most renowned research institutes offer a solid insight and perspective into this diverse field. A 'must' for every scientist in the area of pharmaceutical research