Metabolite prediction

MetaDrug Metabolism database. Metabolite prediction. Metabolite prioritization, QSAR models for enzymes, transporters and network building algorithms for Systems-ADME/Tox www.genego.com... 

METEOR Rule-based Metabolite prediction software Predicts the metabolic fate of chemicals Displays results as a metabolic tree. User can filter results for likely metabolites. Links directly to MetaboLynx for analysis of mass spectrometry data www.lhasalimited.org... 

META Rule-based Metabolite prediction software www.multicase.com... 

MetabolExperF Rule-based Metabolite prediction software Predicts the most common metabolic pathways in animals, plants or through photodegradation. Results are presented in metabolic tree format. Graphical interface for editing and adding rules www.compudrug.com... 

Anari MR, Baillie TA. Bridging cheminformatic metabolite prediction and tandem mass spectrometry. Drug Discov Today 2005 10 711-7. 

In addition to software tools to help postacquisition processing, software tools to help mass spectral interpretation, particularly MS/MS, have taken new strides as well (Heinonen et al., 2008). One example of such a software tool is the MathSpec program. The details of the MathSpec approach have been explained (Sweeney, 2003). MathSpec software is used in conjunction with MS/MS spectra obtained under high-resolution conditions. The software systematically attempts to assemble possible parts (from the MS/MS fragment data) of the molecule into a rational molecule. Other examples of structure elucidation software include HighChem s Mass Frontier and ACD/Labs ACD/MS Manager (Bayliss et al., 2007). Other metabolite prediction software tools such as Meteor are also being incorporated into LC-MS software as tools to help accelerate metabolite detection and characterization (Testa et al., 2005 Ives et al., 2007). 

Approaches for Metabolite Prediction Relevant to Drug Safety 548... 

It is unlikely that any one program will ever become a complete computational toxicology toolbox. Rather, it is more likely that certain predictive software will be used for specific applications, while more general applications will be used to create relevant datasets for multiple uses. Systems biology pathway software, in concert with metabolite prediction, pharmacokinetics, and ADME software will be critical in reducing cost and time necessary for the development of new pharmaceuticals [49],... 

Other expert systems under development include metabolite prediction... 

Metabolite prediction software META MetaDrug MetaSite METEOR... 

Enter a name for the report and select metabolite prediction preferences for prioritization (ranking of metabolites by likelihood of occurrence), generation of second pass metabolites if desired and for individual phase 1 and 2 metabolism rules to be applied. 

Commonly Used In Silico Metabolite Prediction Software... 

Dr. Mukund Chorghade then introduces readers to the field of process chemistry the quest for the elucidation of novel, cost-effective, and scalable routes for production of active pharmaceutical ingredients. The medicinal chemistry routes used in the past have often involved the use of cryogenic reactions, unstable intermediates, and hazardous or expensive reagents. A case smdy of the development of a process for an antiepileptic drug is presented readers will also see how problems in the isolation, structure elucidation, and synthesis of metabolites were circumvented. Described is an interesting application of the technology of metalloporphyrins assisted metabolite prediction, estimation, quantitation and synthesis. 

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