Welcome to the AutoSite Home Page

AutoSite is a new computational method for identifying and characterizing small molecules binding sites for receptors of known three-dimensional structure. Binding sites are identified using energetic aspects to select high affinity points in space around the receptor, and a clustering technique for segregating these points into clusters called fills and corresponding to potential binding pockets. The method is demonstrated to outperform state-of-the-art energy- and geometry-based approaches in identifying binding-sites of known ligands. Moreover the fill points are labeled to denote a preference for hydrophobic, or hydrogen-bond donor and acceptor ligand atoms, thus yielding a ”colored” description of the binding pocket. The presented method also derives a set of putative positions for hydrophobic, and hydrogen-bond forming ligand atoms called feature points. We demonstrate that our method places feature points of the proper type within 2.0 Angstroms of 79% of hydrophobic ligand atoms, 81% hydrogen-bond acceptor ligand atoms involved in a hydrogen bond with the receptor, and 63% of hydrogen atoms forming hydrogen bonds with the receptor for the set of 85 ligands from the Astex Diverse Set.

A tutorial is available on this web site in HTML form, or can be downloaded as a PDF file.

Copyright  Sanner Laboratory and TSRI 2016