Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates.
BACKGROUND
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 2-dimensional and 3-dimensional 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.
Jónsdóttir
Svava Osk
SO
Center for Biological Sequence Analysis, BioCentrum-DTU, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark. svava@cbs.dtu.dk
Jørgensen
Flemming Steen
FS
Brunak
Søren
S
D002626:Chemistry, Pharmaceutical / Q000379:methods*; D019295:Computational Biology / Q000379:methods*; D016208:Databases, Factual; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000032:analysis / Q000737:chemistry* / Q000145:classification* / Q000378:metabolism; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations