Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates
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Prediction methods and databases within chemoinformatics : emphasis on drugs and drug candidates. / Jónsdóttir, Svava Osk; Jørgensen, Flemming Steen; Brunak, Søren.
In: Bioinformatics, Vol. 21, No. 10, 2005, p. 2145-60.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Prediction methods and databases within chemoinformatics
T2 - emphasis on drugs and drug candidates
AU - Jónsdóttir, Svava Osk
AU - Jørgensen, Flemming Steen
AU - Brunak, Søren
PY - 2005
Y1 - 2005
N2 - 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 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.
AB - 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 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.
KW - Chemistry, Pharmaceutical
KW - Computational Biology
KW - Databases, Factual
KW - Drug Design
KW - Models, Chemical
KW - Models, Molecular
KW - Pharmaceutical Preparations
KW - Structure-Activity Relationship
U2 - 10.1093/bioinformatics/bti314
DO - 10.1093/bioinformatics/bti314
M3 - Journal article
C2 - 15713739
VL - 21
SP - 2145
EP - 2160
JO - Computer Applications in the Biosciences
JF - Computer Applications in the Biosciences
SN - 1471-2105
IS - 10
ER -
ID: 38393763