Chemoinformatics: A view of the field and current trends in method development

Compound classification approaches are illustrated including (from the left to the right) data set partitioning, an activity-sensitive chemical reference space, and a separating hyperplane in chemical space constructed by a support vector machine algorithm. The chemoinformatics field continues to evolve at the interface between computer science and chemistry. Chemical information and computational approaches in pharmaceutical research are major focal points of chemoinformatics. However, the boundaries of this discipline are rather fluid and the chemoinformatics spectrum is difficult to delineate. The field is in flux, which also provides opportunities for further developments. As a lead-in to the Chemoinformatics Symposium-in-Print, we present a brief view of this discipline (with a little anecdotal touch), highlight current trends in method development, and discuss a number of representative examples.