3D Shape Descriptor with Interatomic Distance for Screening the Molecular Database

In the computational molecular analysis, 3D structural comparison for protein searching plays a very important role. As protein databases have been grown rapidly in size, exhaustive search methods cannot provide satisfactory performance. Because exhaustive search methods try to handle the structure of protein by using sphere set which is converted from atoms set, the similarity calculation about two sphere sets is very expensive. Instead, the filter-and-refine paradigm offers an efficient alternative to database search without compromising the accuracy of the answers. In recent, a very fast algorithm based on the inter-atomic distance has been suggested by Ballester and Richard. Since they adopted the moments of distribution with inter-atomic distance between atoms which are rotational invariant, they
can eliminate the structure alignment and orientation fix process and perform the searching faster than previous methods. In this paper, we propose a new 3D shape descriptor. It has properties of the general shape distribution and useful property in screening the molecular database. We show some experimental results for the validity of our method.