In this paper, we briefly review kernel methods for analysis of chemical compounds with focusing on the authors’ works. We begin with a brief review of existing kernel functions that are used for classification of chemical compounds and prediction of their activities. Then, we focus on the pre-image problem for chemical compounds, which is to infer a chemical structure that is mapped to a given...

We have developed a strategy to detect the DNA-binding affinities of chemical compounds with a real-time PCR analyzer. In this system, the DNA-binding affinities of chemical compounds are efficiency detected by PCR with high sensitivity. To obtain accurate information about the DNA-binding affinities of chemical compounds, primer-dimers prepared in advance are used as templates. The denature te...

All chemical compounds may undergo a variety of processes resulting from chemical, biological or photochemical reactions. Depending on the environmental compartment in which organic compounds are present (e.g. soil, benthic sediments, surface and ground waters), they can undergo slow changes resulting from different chemical, physical, biological or photochemical processes. The problem of inter...

In silico target fishing is an emerging technology that enables the prediction of biological targets of compounds on the basis of chemical structure by using information from increasingly available biologically annotated chemical databases. We provide a comparative review of recent studies in which data mining, similarity, or docking of chemical structures is used to elucidate target class or m...