Some Trends in Chem(o)informatics
Wendy A. Warr · Methods in molecular biology · 2010
This introductory chapter gives a brief overview of the history of cheminformatics, and then summarizes some recent trends in computing, cultures, open systems, chemical structure representation, docking, de novo design, fragment-based drug design, molecular similarity, quantitative structure-activity relationships (QSAR), metabolite prediction, the use of phamacophores in drug discovery, data reduction and visualization, and text mining. The aim is to set the scene for the more detailed exposition of these topics in the later chapters.