Bücher der Reihe QSAR in Environmental and Health Sciences

The quantitative structure-activity relationships (QSAR) continue to evolve quickly with an explosion of various tools and techniques. This book addresses the scope and limitations of different modeling techniques using case studies from pharmacology, toxicology, and ecotoxicology to demonstrate the utility of each technique.

The acidity or basicity of a compound under various conditions is a crucial property for the action and detection of the compound as a drug, pollutant, or other active chemical agent. Thus, the ability to predict pKa values using theoretical methods is extremely useful. This book describes the insights that have been gained on the intrinsic and extrinsic features that influence a molecule¿s acidity and examines the computational methods developed to estimate acidity from a compound¿s molecular structure. It presents techniques for both general and specific applications.

There is a compelling need for new drugs and efficient treatments against mosquito-borne diseases. Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases explains how the search for new substances effective against mosquitoes and their diseases has benefited from the use of in silico techniques.