Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances

摘要: This paper reports a comparison of several methods for measuring the degree similarity between pairs 3-D chemical structures that are represented by inter-atomic distance matrices. The have been tested use information in very different ways and computational requirements. Experiments with 10 small datasets, which both structural biological activity data available, suggest most cost-effective technique is based on mapping procedure tries to match atoms, one from each molecules being compared, neighbouring atoms at approximately same distances.