NucleoQuery


NucleoQuery is a specialized  pharmacophore  search technology that brings interactive virtual screening of novel protein-nucleic acid inhibitors to the desktop.  

Statistics

2 nucleic analogs (U, A)
7,430,493 compounds
637,652,347 conformers

Search Biased Library
Library Information

Interactive Examples
hAGO2  (PDB)
MicroRNAs and Argonaute are post-transcriptional regulators of gene expression. The preference of human AGO2 for UMP provides a starting point for the design of a small molecule that could inhibit this interaction.

Background
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.