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

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

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

Harvard

Jónsdóttir, SO, Jørgensen, FS & Brunak, S 2005, 'Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates', Bioinformatics, vol. 21, no. 10, pp. 2145-60. https://doi.org/10.1093/bioinformatics/bti314

APA

Jónsdóttir, S. O., Jørgensen, F. S., & Brunak, S. (2005). Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates. Bioinformatics, 21(10), 2145-60. https://doi.org/10.1093/bioinformatics/bti314

Vancouver

Jónsdóttir SO, Jørgensen FS, Brunak S. Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates. Bioinformatics. 2005;21(10):2145-60. https://doi.org/10.1093/bioinformatics/bti314

Author

Jónsdóttir, Svava Osk ; Jørgensen, Flemming Steen ; Brunak, Søren. / Prediction methods and databases within chemoinformatics : emphasis on drugs and drug candidates. In: Bioinformatics. 2005 ; Vol. 21, No. 10. pp. 2145-60.

Bibtex

@article{cd9b10026bb4475e87a5a83c0be84475,
title = "Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates",
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 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.",
keywords = "Chemistry, Pharmaceutical, Computational Biology, Databases, Factual, Drug Design, Models, Chemical, Models, Molecular, Pharmaceutical Preparations, Structure-Activity Relationship",
author = "J{\'o}nsd{\'o}ttir, {Svava Osk} and J{\o}rgensen, {Flemming Steen} and S{\o}ren Brunak",
year = "2005",
doi = "10.1093/bioinformatics/bti314",
language = "English",
volume = "21",
pages = "2145--60",
journal = "Computer Applications in the Biosciences",
issn = "1471-2105",
publisher = "Oxford University Press",
number = "10",

}

RIS

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