LogCHEM: Interactive Discriminative Mining of Chemical Structure

One of the most well known successes of Inductive Logic Programming (ILP) is on Structure-Activity Relationship (SAR) problems. In such problems, ILP has proved several times to be capable of constructing expert comprehensible models that help to explain the activity of chemical compounds based on their structure and properties. However, despite its successes on SAR problems, ILP has severe scalability problems that prevent its application on larger datasets. In this paper we present LogCHEM, an ILP based tool for discriminative interactive mining of chemical fragments. LogCHEM tackles ILP´s scalability issues in the context of SAR applications. We show that LogCHEM benefits from the flexibility of ILP, both by its ability to quickly extend the original mining model, and by its ability to interface with external tools. Furthermore, we demonstrate that LogCHEM can be used to mine effectively large chemoinformatics datasets, namely several datasets from EPA´s DSSTox database and on a dataset based on the DTP AIDS anti-viral screen.