An article describing shape signatures has been submitted to J. Med. Chem. Here is the preprint! Also, please take a look at the following presentations that together describe the method in some detail.
Poster presentation Application of Shape Signatures to Identifying Estrogenic Compounds, with J. Fretz & W.J. Welsh, poster presentation at the Issues and Applications in Toxicology and Risk Assessment Meeting (EPA/USAF), Dayton, OH, April 2001.
Presentation Surface Signatures: a New Approach for Fast Database Screening and Docking , with W.J. Welsh & G. Moyna, oral presentation at the ACS national meeting, New Orleans, August 1999.
Advances in Electronic Property-Encoded Molecular Shape Descriptors", presentation by Matt Sundling (student of Curt Breneman), Dept. Chemistry, Rennselaer Polytech, presented at the 2001 ACS Meeting in San Diego - new application combines Shape Signatures with the TAE method developed by Breneman and co-workers. (Thanks to Curt Breneman for permission to post this.)
My latest talk at Villanova University, 14 Nov 2002.