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ChemDB a public database of small molecules and related chemoinformatics database.pdf

Chemoinformatics: Theory, Practice & Products covers the theory, commercially<br>available packages and applications of Chemoinformatics. Chemoinformatics is<br>broadly defined as the use of information technology to assist in the acquisition,<br>analysis and management of data and information relating to chemical compounds<br>and their properties. This includes molecular modeling, reactions, spectra and structure-<br>activity relationships associated with chemicals. Computational scientists,<br>chemists, and biologists all rely on the rapidly evolving field of Chemoinformatics.<br>Chemoinformatics: Theory, Practice & Products is an essential handbook for determining<br>the right Chemoinformatics method or technology to use. There has been an<br>explosion of new Chemoinformatics tools and techniques. Each technique has its own<br>utility, scope, and limitations, as well as meeting resistance to use by experimentalists.<br>The purpose of Chemoinformatics: Theory, Practice & Products is to provide computational<br>scientists, medicinal chemists and biologists with unique practical information<br>and the underlying theories relating to modern Chemoinformatics and related<br>drug discovery informatics technologies.<br>The book also provides a summary of currently available, state-of-the-art, commercial<br>Chemoinformatics products, with a specific focus on databases, toolkits, and<br>modeling technologies designed for drug discovery. It will be broadly useful as a reference<br>text for experimentalists wishing to rapidly navigate the expanding field, as<br>well as the more expert computational scientists wishing to stay up to date.<br>It is primarily intended for applied researchers from the chemical and pharmaceutical<br>industry, academic investigators, and graduate students.<br>The purpose of “Chemoinformatics: Theory, Practice, & Products” is to provide<br>scientists with practical information and a fundamental understanding of the latest<br>chemoinformatics technologies applied to drug discovery and other applications.<br>Given an ever-expanding list of drug discovery informatics tools available to the modern<br>researcher, understanding the underlying theories, organizing and summarizing the<br>tools for best practices should be broadly useful. It is intended to be a regularly used text.