Knowledge acquisition from crystallographic databases: Towards a knowledge-based approach to molecular scene analysis

Abstract

Statistical and numerical methods for 3D pattern recognition and classification are now commonly used to acquire structural knowledge from the rapidly growing crystallographic databases. These methods are reviewed, and a semantic network model is described for the storage of crystal and molecular knowledge. The knowledge base is central to an integrated computational strategy for molecular scene analysis: the reconstruction and interpretation of 3D molecular structures and molecular interactions.