The book describes the latest developments in technologies that can be used to obtain the 3-D structures including the high profile structural genomics approaches being utilised worldwide. The use of 3-D protein structures in new, Fragment-based, approaches to drug discovery are described in some detail. This book includes experimental approaches using X-ray crystallography and NMR for Fragment-based screening as well as other biophysical methods for studying protein/ligand interactions. In addition, developments in computational chemistry methodology are covered together with an assessment of practical applications.
This book is an invaluable resource for medicinal chemists in industry, computational chemists, drug discovery scientists and postgraduates in chemistry or structural biology.
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.
Molecular recognition is thus a central topic in the development of active substances, since stability and specificity determine whether a substance can be used as a drug. Nowadays, computer-aided prediction and intelligent molecular design make a large contribution to the constant search for, e. g., improved enzyme inhibitors, and new concepts such as that of pharmacophores are being developed.
An up-to-date presentation of an eternally young topic, this book is an indispensable information source for chemists, biochemists and pharmacologists dealing with the binding of ligands to proteins.
This volume presents the underlying principles of the approach and highlights real-life applications such as the discovery of HIV-protease inhibitors. It shows that structure-based ligand design has many advantages over other more traditional approaches to designing new drugs, providing it is employed properly and with a thorough knowledge of the pitfalls to avoid.
The straightforward presentation and extensive list of references to the original literature as well as numerous color figures illustrating structural relationships make this volume an indispensable tool for every scientist working in the area of drug discovery.
Lead generation is increasingly seen as a distinct and success-determining phase of the drug discovery process. Over recent years, there have been major advances in the understanding of what constitutes a good lead compound and how to improve the chances of finding such a compound. Written by leading scientists and established opinion leaders from industry and academia, this book provides an authoritative overview of the field, as well as the theory, practice, and scope, of the principal Lead Generation Approaches in Drug Discovery, including:
The evolution of the lead discovery process, key concepts, current challenges, and future directions
Strategies and technologies driving the high-throughput screening (HTS) approach to lead discovery, including the shifting paradigms in the design of compound collections and best practice in the hit confirmation process
Knowledge-based in silico or "virtual" screening
Theory and practice of the fragment-based approach to lead discovery
The opportunities and challenges presented by multi-target drug discovery (MTDD)
De novo design of lead compounds and new approaches to estimating the synthetic accessibility of de novo–designed molecules
The impact of natural products on drug discovery, and potential of natural product–like compounds for exploring regions of biologically relevant chemical space
Using early screening of hits and leads for metabolic, pharmacokinetic, and toxicological liabilities to reduce attrition during the later phases of drug discovery
The utility of parallel synthesis and purification in lead discovery
With each topic supported by numerous case studies, this is indispensable reading for researchers in industry and academia who wish to keep up to date with the latest strategies and approaches in drug discovery.