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Bioinformatics Advance Access published online on February 15, 2005
Bioinformatics, doi:10.1093/bioinformatics/bti314
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© The Author (2005). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oupjournals.org
Received February 11, 2004
Revised February 4, 2005
Accepted February 7, 2005

Review

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates

Svava Ósk Jónsdóttir 1*, Flemming Steen Jørgensen 2, and Søren Brunak 1

1 Center for Biological Sequence Analysis, BioCentrum-DTU, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark
2 Department of Medicinal Chemistry, Danish University of Pharmaceautical Sciences, Universitetsparken 2, DK-2100 Copenhagen Ø, Denmark

* To whom correspondence should be addressed.
Svava Ósk Jónsdóttir, E-mail: svava{at}cbs.dtu.dk


  Abstract

Motivation: To gather information about available databases and chemoinformatics methods for prediction of properties relevant to the drug discovery and optimization process.

Results: We present an overview of the most important databases with 2D and 3D structural information about drugs and drug candidates, and of databases with relevant properties. Access to experimental data and numerical methods for selecting and utilizing these data is crucial for developing accurate predictive in silico models. Many interesting predictive methods for classifying the suitability of chemical compounds as potential drugs, as well as for predicting their physico-chemical and ADMET properties have been proposed in recent years. These methods are discussed, and some possible future directions in this rapidly developing field are described.


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