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"The challenge remains to find the proper combination of these techniques in view of their respective potential, limitations, and costs, in order to pick up the right compounds quickly while keeping the risk of eliminating ‘good’ candidates as low as possible. Potential and limitations of a number of approaches to get early information on solubility and permeability, the main factors governing absorption via passive diffusion, will be discussed with practical examples.It aims at offering longlasting knowledge and stimulating food for thought. This is why its three main parts (biological, physicochemical, and computational strategies) are accompanied by two chapters which set the scene, four others which review the molecular and biological background of pharmacokinetic lead optimization, and finally two which conclude the book. "

"The profiling of ADME properties (absorption, distribution, metabolism, and excretion) is the topic of this book. In this unique work, international authorities and practicing experts from academia and industry offer state-of-the-art presentations of concepts, methods and technologies now in use or development in drug research. The biological strategies emphasized in the book include cell cultures, drug-metabolizing enzymes, transporters and plasma protein binding. The physicochemical strategies focus on artificial membrane-permeability assays, on solubility and lipophilicity and related molecular properties as factors and predictors of pharmacokinetic behavior, and on stability and solid-state properties. Computational strategies comprize the exploration of property spaces, pharmacophore searching to predict biotransformation and enzyme inhibition, and expert systems to process biopharmaceutical profiling data."

"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."

"Many drugs and other xenobiotics (e.g., preservatives, insecticides, and plastifiers) contain hydrolyzable moieties such as ester or amide groups. In biological media, such foreign compounds are, therefore, important substrates for hydrolytic reactions catalyzed by hydrolases or proceeding non-enzymatically. Despite their significance, until now, no book has been dedicated to hydrolysis and hydrolases in the metabolism of drugs and other xenobiotics. This work fills a gap in the literature and reviews metabolic reactions of hydrolysis and hydarion from the point of views of enzymes, substrates, and reactions."