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
Modern machine learning is great for helping scientists sort through huge data sets. But it’s less useful for things that require inference or reasoning – both vital to the scientific process. One group of scientists are now trying to fix this problem with a new kind of machine learning. This new approach aims to find the underlying algorithmic models that interact and generate data, to help scientists uncover the dynamics of cause and effect.WATCH NOW
Having been in the Laboratory Informatics and LIMS Consulting business for quite some time, we at CSols, Inc. have been exposed to many myths and misconceptions. While there may be a small kernel of truth to some of these, for the most part these statements do not hold water. In this video, we listed out the top five myths and “Bust” them.
How do consumer packaging companies test their products to maintain "BPA-free" label claims? VICAM, a division of Waters that develops rapid diagnostics and laboratory sample prep technologies for testing quality and safety in food and agriculture, has a new fit-for-purpose BPA test that pairs immunoaffinity chromatography to extract and elute BPA for subsequent measurement by LC-MS/MS.WATCH NOW