Title page -- Preface -- List of Contributors -- Contents -- Conference Preface and Keynote Lecture -- Conference Preface -- The Risky Business of Developing Drugs -- Approaching ADMET from the Molecules -- Benefits and Limits of in Silico Predictions -- Musings on ADME Predictions and Molecular Structure -- Lipophilicity: Its Calculation and Application in ADMET Predictions -- Interpretation of the Role of the Electrotopological State and Molecular Connectivity Indices in the Prediction of Physical Properties and ADME-Tox Behavior - Case Study: Human Plasma Protein Binding -- Molecular Descriptors for Predicting ADMET Properties -- Molecular Fields to Assess Recognition Forces and Property Spaces -- Extracting Pharmacophores from Bio-Active Molecules -- Approaching ADMET from the Barriers -- In Silico Models for Human Bioavailability -- In Silico Models to Predict Brain Uptake -- Algorithms to Predict Affinity for Transporters -- Predicting Affinity for and Metabolism by Cytochromes P450 -- Expert Systems to Predict Biotransformation -- Expert Systems to Predict Toxicity -- From in Vivo to in Vitro/in Silico ADME: Progress and Challenges -- Author Index.

Today, biologists and medicinal chemists realize that there is a strong relationship between pharmacodynamic (what the drug does to the organism) and pharmacokinetic (what the organism does to the drug) effects. A significant contributing factor to the evolution in drug discovery was the methodological and technological revolution with the advent of combinatorial chemistry, high-throughput screening and profiling, and in silico prediction of target-based activity and ADMET (absorption, distribution, metabolism, excretion and toxicity) properties. High-throughput screening and in silico methods have accelerated the process towards drugability of new chemical structures. Another component of the revolution in drug discovery is the replacement of the disease (indication)-based approach by a target-based approach. A better understanding of pathophysiology of diseases and the underlying biological processes of diseases combined with explosive development of genomics and proteomics have been instrumental in the birth of this new paradigm. This volume summarizes discussions of these three aspects of modern drug discovery, i.e. priority for targets, early ADMET assessment, and in silico screening. We trust that readers from academia as well as from industry will benefit from these studies.

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Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2018. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.