How to use the amazing new ReCore sneak preview rescaffolding machinery in SeeSAR. Protein clash filtering, pharmacophore etc. — all this to be added soon.
The discovery of a low molecular weight inhibitor for Brutons Tyrosine Kinase as published by Takeda (DOI: 10.1021/acs.jmedchem.5b00734) has been recapitulated with SeeSAR, and excellent agreement has been found between the potency and the estimated affinity.
SeeSAR is a software tool for interactive, visual compound prioritization as well as compound evolution. This video provides a brief tutorial-style introduction.
Getting acquainted with the basic features of SeeSAR: loading, analyzing, editing.
The affinity prediction method within SeeSAR is well able to explain very steep activity cliffs. We demonstrate this on the basis of a classical magic methyl case of a p38 Map Kinase as discovered by GSK.
⅓ of marketed drugs are covalent binders. Use SeeSAR to increase your drug\'s target occupancy for more effective treatment!
SeeSAR enables you to manually select waters to be either conserved (clash test still applies) or to be excluded from the active site.
To define, in which binding site SeeSAR should calculate the qualitative affinity, you can either select a co-crystalized compound, or an allosteric or apo site, calculated with the integrated DoGSiteScorer. Watch the video to see how to do it.