Web Search of New Linearized Medical Drug Leads

Abstract

The Web is a potentially huge source of medical drug leads. But despite the significant amount of multi- dimensional information about drugs, currently commercial search engines accept only linear keyword strings as inputs. This work uses linearized fragments of molecular structures as knowledge representation units to serve as inputs to search engines. It is shown that quite arbitrary fragments are surprisingly free of ambiguity, obtaining relatively small result sets, which are both manageable and rich in novel potential drug leads.