Characteristics of computer-generated 3D and related molecular property data for CAS registry substances

Chemical Abstracts Service (CAS) is exploring approaches for searching on 3D and related molecular property data for CAS Registry substances. This searching includes “fuzzy-match” similarity searching. As the first part of this effort, the 3D coordinates have been generated by the CONCORD program for sample files of Registry substances, including a file of ring system, “framework” substances. In addition, molecular property data such as partial atom charges and ionization potentials have been derived from the corresponding 2D and/or 3D data via computational chemistry programs. Experimental software is being developed to identify, analyze and search various characteristics of 3D and molecular property data. These characteristics include 3D structural, flexibility, shape and molecular property features for portions of a substance and/or the entire substance. This paper will discuss some preliminary results of the analysis and searching of these data characteristics.