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Category: Pack 
Tag: metabolism
Tag: metabolism
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Natural product likeness filter
Created: 2011-05-13 19:35:39 | Last updated: 2011-08-29 14:25:47
Reference:
Natural Product-likeness Score and Its Application for Prioritization of Compound
Libraries
Peter Ertl,* Silvio Roggo, and Ansgar Schuffenhauer
Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland
http://peter-ertl.com/reprints/Ertl-JCIM-48-68-2008.pdf
The natural product likeness scorer implemented by Peter Ertl was originally devised to screen large compound libraries for natural product likeness in drug designing studies. His work...
3 items in this pack
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Mapping Metabolites for Metabolic Network Reconstruc...
Created: 2010-06-03 11:43:43 | Last updated: 2010-06-03 11:47:16
The process of metabolic network reconstructions typically begins with the task of collating existing information. For metabolites this poses a relatively straight forward set of cheminformatics problems.
These problems include finding identical structures across sources, which is trivial, but also structures that differ due to idiosyncrasies of the sources or annotators. This includes charge differences, varying stereochemistry, tautomers, and so forth. Workflows in this pack allow sets of ...
6 items in this pack
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