NucleoQuery is a specialized pharmacophore search technology that brings interactive virtual screening of novel protein-nucleic acid inhibitors to the desktop.
Statistics2 nucleic analogs (U, A)
Search Biased Library
NucleoQuery leverages the concept of anchors, nucleic acid residues that bury a large amount of solvent accessible surface area at the protein-NA interface. Every compound in our multi-component reaction (MCR) accessible virtual library contains an nucleic anchor analog, a functional group that is a chemical mimic of a specific nucleic acid. NucleoQuery pharmacophore queries always include an anchor feature in addition to the standard hydrophobic, ionic, and hydrogen bond donors. All non-anchor features are stored relative to a coordinate system defined by the anchor in an efficient spatial index. Pharmacophore searches scale relative to the breadth and complexity of the query, not the size of the database. As a result, full 3D pharmacophore searches can be executed over millions of explicit conformations in a matter of seconds.