Computational Systems Biology Methods and Protocols.7z

changes in aromatic ring substituents could reduce the potency for hERG binding [105]. This conclusion is consistent with the ob ...

generally performed less effective than local models because of the complex mechanisms of diverse chemical structures. A lot of ...

Slinker BK, Glantz SA (2008) Multiple linear regression. Accounting for multiple simulta- neous determinants of a continuous de ...

Gonza ́lez-Arjona D, Lo ́pez-Pe ́rez G, Gustavo Gonza ́lez A (2002) Non-linear QSAR model- ing by using multilayer perceptron f ...

ACD/Labs ToxSuite. Advanced Chemistry Development Inc., Toronto, Canada. Soft- ware available atwww.acdlabs.com Martin T Toxici ...

recognition through a new set of structural alerts. Chem Rev 113(5):2940–2957. https://doi.org/10.1021/cr300206t Toivonen H, Sr ...

for drug development. Curr Top Med Chem 14(11):1399–1415 Roche O, Trube G, Zuegge J, Pflimlin P, Alanine A, Schneider G (2002) ...

Chapter 16 Metabolomics: A High-Throughput Platform for Metabolite Profile Exploration Jing Cheng, Wenxian Lan, Guangyong Zheng, ...

pathophysiological stimuli or genetic modification [1, 2]. From the view of genetic information flow, small molecular metabolite ...

minimize biological and technical bias impact on research results, give correct answers to the questions raised, and generate re ...

unknown metabolites in multi-experiments. While for targeted metabolomics, it is a hypothesis-driven research and focuses on abs ...

3 Sample Collection and Preparation Metabolomics usually requires a prior step of sample preparation. The aims of sample prepara ...

samples freezing at
80 C instantly after collection is difficult [22]. The common strategy for urine samples freezing is to su ...

[31, 32]. In addition, the lipids in the supernatant may interfere with mass spectrometry due to ion suppression. Therefore, the ...

groups) of compounds, and they are transformed into a structurally altered complexes, which have some features improving effecti ...

relatively quantitated. However, there are still numerous metabo- lites that can’t be detected by the standard LC-MS techniques, ...

samples should be collected by lithium heparin tubes, because EDTA could result in extra resonances. They are usually diluted wi ...

based on mass spectrometry (MS) and proton nuclear magnetic resonance spectroscopy (NMR) platforms. However, none of these techn ...

[62]. GCGC-TOFMS or recently tested GCGC-qMS has been applied to metabolomics studies for different types of samples (cell, bi ...

faster acquisition rates or scanning speed. In general, the mass resolutions of FTICR and Orbitrap mass spectrometers are signif ...