词条 | Pharmaceutical bioinformatics |
释义 |
Pharmaceutical Bioinformatics is a research field related to bioinformatics but with the focus on studying biological and chemical processes in the pharmaceutical area; to understand how xenobiotics interact with the human body and the drug discovery process. IntroductionWhereas traditional bioinformatics is a wide subject it has a large focus on molecular biology, pharmaceutical bioinformatics more specifically targets chemical-biological interaction and exploratory focus of chemical and biological interactors using e.g. cheminformatics and chemometrics methods. Methods include, apart from many general bioinformatics methods, ligand-based modeling such as Quantitative structure–activity relationship (QSAR) and proteochemometrics, computer-aided molecular design, chembioinformatics databases, algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. In silico metabolism predictionOne of the major fields within pharmaceutical bioinformatics is the in silico metabolism prediction of drug candidates. This field is in turn divided into three tasks;
There are several existing tools trying to solve these tasks, e.g. SMARTCyp[1] and MetaPrint2D[2] predicts the SOM for chemical compounds. Software and toolsThere are many software tools for pharmaceutical bioinformatics. An example of an open source tool is the Bioclipse workbench. ConferencesOne conference specific to Pharmaceutical Bioinformatics is "International Conference on Pharmaceutical Bioinformatics" (ICPB) (http://www.icpb.net) References1. ^{{Cite journal|last=Rydberg|first=Patrik|last2=Gloriam|first2=David E.|last3=Zaretzki|first3=Jed|last4=Breneman|first4=Curt|last5=Olsen|first5=Lars|date=2010-06-10|title=SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism|journal=ACS Medicinal Chemistry Letters|volume=1|issue=3|pages=96–100|doi=10.1021/ml100016x|pmid=24936230|pmc=4055970}} 2. ^{{Cite journal|last=Carlsson|first=Lars|last2=Spjuth|first2=Ola|last3=Adams|first3=Samuel|last4=Glen|first4=Robert C.|last5=Boyer|first5=Scott|date=2010-07-01|title=Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse|journal=BMC Bioinformatics|volume=11|pages=362|doi=10.1186/1471-2105-11-362|pmid=20594327|pmc=2912884|issn=1471-2105}} Further reading{{refbegin|60em}}
2 : Bioinformatics|Drug discovery |
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