Knowledge-based algorithms for chemical structure and property analysis

We have successfully developed 'rule-based' algorithms that efficiently perform sub- and exact-structure searching, as well as accurately describe the chemistry of small molecules. These algorithms use a simple and concise set of rules for information extraction from molecule files. This design is intended to reduce the computational time required for the process, while improving the accuracy in the tasks. The performances of these algorithms have been successfully validated with a wide range of small molecules. Our future goal is to combine these algorithms with our newly designed knowledge-based object database, such that their tasks can be automated with a high efficiency.