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.
Fragment-based Approach to Multi-target Compounds
Video May 08, 2015
Behind the Science, S2 Ep 10: Kari Organtini on options for analyzing pesticides with GC-MS/MSVideo
Senior scientist Kari Organtini shows Jen Fournier an increasingly popular technology that uses GC-MS/MS at atmospheric pressure - or APGC - and is available as a simple source change for a triple quadrupole mass spectrometer so the MS can be used with either GC or LC.WATCH NOW