Fragment-based Approach to Multi-target Compounds

Video   May 08, 2015

 

Here, we applied a modified self-organizing map algorithm for in silico recognition of molecular fragments binding two targets: 5-lipoxygenase and soluble epoxide hydrolase. The predicted properties were confirmed by complementary screening techniques: STD-NMR and enzyme assay. A variety of dual fragments active in both complementary assays could be obtained using self-organizing maps, which was optimized towards nanomolar inhibitory activity against both targets.

 
 
 
 

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Analysis & Separations Drug Discovery Informatics & Automation

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