Abstract
In order to facilitate the simultaneous search of structural and pharmacological information for drugs, we studied the design of the coding system for pharmacological information. In this study, pharmacological information was defined as information that describes the nature of principal action, specifically “where and how the drug acts”. Furthermore, we developed a standardized code generation system for describing such information. First, in order to describe the drug delivery location, organs and subcellular organelles were assigned hierarchical codes by referring to the hierarchical classification of human anatomy. Next, drug interacting receptors and their action results were encoded and coupled to the location codes, and procedures for generating pharmacological information codes were developed. Regarding drug structure information, Cartesian coordinates that describe the planer structure were transformed into sequences of numbers in order to obtain molecular fingerprints, which were then used to generate drug structural information codes. Drug information was compiled into a database that comprises the two categories of codes (pharmacological/structural codes), and a simultaneous search system was developed that links structural similarity and pharmacological information. A web-based interface for searching the structural information codes was created, and searches could be performed as expected.
