Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery

Jürgen Bajorath9781617374593, 1617374598

Bajorath (Bothell Research Center) presents a survey of key concepts, methods, and pharmaceutical applications in the field of chemoinformatics. Investigators from diverse areas explain the theory behind concepts of molecular similarity and diversity, describe efforts to use chemoinformatics approaches to virtual and high- throughput screening, and look at the latest developments in multidimensional QSAR analysis. They detail methods for describing molecular chirality and conformational parameters, and for predicting the drug-like character and basic ADME properties of compounds by modeling their putative interactions with cytochrome P450 isoforms. The book will be of interest to computational and medicinal chemists, pharmaceutical researchers, and bio- and chemoinformatics scientists.