Representation of Chemical Structures in Knowledge-Based Systems: The StAR System

As part of the StAR project, for the design of a computer system to support risk assessment, it has been necessary to develop a graphical language for the representation of generic structures. These structures are used by rule writers to describe toxicophores for risk assessment. Until now, the input of generic structures in knowledge-based systems has very often been by means of a SMILES-like linear notation. The new StAR graphical language allows the use of a wide range of Markush features including atom lists, bond lists, G-groups, and superatoms. In addition, the StAR graphical language allows rule writers to input rules easily to the knowledge base via a user-friendly graphical interface. This language is well-suited for the representation of chemical features required for expert general toxicity systems, chemical reaction systems, and substructure database systems.

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