A paper by Associate Professor Shiokawa, Project Lecturer Shoichi Ishida , and Associate Professor Kei Terayama of Yokohama City University has been published in the Journal of Cheminformatics, a journal in the field of cheminformatics.
In this paper, we proposed GESim, a fast similarity measure for molecular similarity search that takes differences in graph structure into account. We released GESim as software and showed its effectiveness on major molecular search tasks.