In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. In Brown s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term chemical informatics that was introduced at least ten...

Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning,...

In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. In Brown s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term chemical informatics that was introduced at least ten...