Chemoinformatics

Abstract

Chemoinformatics is the intersection between chemistry and information technologies. This discipline has gained importance most noticeably in the agrochemical and pharmaceutical industries, but its presence is felt through all chemistry‐based research and development organizations. This article presents summary of a field that is evolving rapidly and covers the storage, retrieval, and presentation of chemical information, with a brief view of its economic impact. For chemical storage, we describe the two most widely used computer readable chemical notations; SMILES and MOL files. Retrieval of chemical information covers a wide range of multiple aspects that range from simple searches, to virtual screening, pharmacophore‐based searches, and molecular diversity issues. Some aspects of software that allow analysis and presentation of chemical data is also introduced, as well as databases and sources for chemical information.