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
Dynamic Light Scattering (DLS) is a technique classically used for measuring the size of particles typically in the sub-micron region, dispersed in a liquid. The sensitivity of some modern systems is such that it can also now be used to measure the size of macromolecules in solution.WATCH NOW