Chemoinformatics - What is it

Chemical data collection, analysis, and management Data representation and communication Database design and organization 

Chemical structure and property prediction (including drug-likeness) Molecular similarity and diversity analysis Compound or library design and optimization Database mining 

Qualitative and quantitative structure-activity or - property relationships Information theory applied to chemical problems Statistical models and descriptors in chemistry Prediction of in vivo compound characteristics 

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Brown F. Chemoinformatics What is it and how does it impact drug discovery Anna Rep Medicinal Chem 1998 33 375-84. 

Brown, F. K. (1998). Chemoinformatics What Is It and How Does It Impact Drug Discovery Annual Reports in Medicinal Chemistry 33 375-382. 

The book is written for the users of such software, as they need to know what is really meant when we speak of the generation of molecular graphs, of substructures, of a goodlist of prescribed substructures, of overlapping substructures, of non-over-lapping substructures, of closed substructures, of substructure counts, of molecular descriptors, and so on. Otherwise, users will not be able to achieve the full potential of the software. It is also meant to provide documentation of the mathematical basics required for the designers of software for computational chemistry or chemoinformatics. 

Whether life sciences informatics software ultimately becomes a commodity, with the commercial rewards for software companies being in packaging, integration, support, and deployment (in a similar way to the Linux community), and what impact the open source movement will have. In bioinformatics and chemoinformatics, open source, free software, and shareware are increasing in quantity, and it is becoming common for smaller software companies at least to release reduced-functionality versions of their software into the public domain at no cost. 

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