I am involved in a number of projects, certainly too much for my available time!

• Shape Signatures is a novel and promising technique, based on ray-tracing, for compactly representing the shapes of molecules and receptor sites. (Patent protection for this method has been applied for through GenChemiCs, LLC) A manuscript describing the method in detail is in the works, but in the meantime, please go to the shape signatures home page (link above) to see several powerpoint presentations that describe the method and show results for both ligand- and receptor-based searching.

• ALMS is an application based on the SYBYL molecular modelling package from (Tripos, Inc. which allows the combinatorial construction and evaluation of ligands in a specified receptor site.

• I have started a new project with colleague Michael Bruist on the topic of automatic identification of binding sites in proteins. This borrows some methodology from Shape Signatures and a clustering method from the world of image analysis. Here is a link to a poster that will be presented at the upcoming ISMB meeting in Glasgow, Scotland.