Pattern Recognition Applications in Chemistry and Pharmacology. IV. Generation of Atom-Centered Fragments of Organic Compounds by Computer.

摘要

A computer program has been written and implemented which generates atom-centered fragment representations of chemical structures from connection tables in the Chemical Information and Data System (CIDS). Output is presented in a format which makes it immediately available for analysis by pattern recognition schemes such as clustering and discrimination analysis. The nature of atom-centered fragment representation of chemical structures and the application of pattern recognition methods to problems of chemopharmacological origin are discussed. (Author)