Aim: Computational exploration of small-molecule-based relationships between target proteins from different families.
Materials & methods: Target annotations of drugs and other bioactive compounds were systematically analyzed on the basis of high-confidence activity data.
Results: A total of 286 novel chemical links were established between distantly related or unrelated target proteins. These relationships involved a total of 1859 bioactive compounds including 147 drugs and 141 targets.
Conclusion: Computational analysis of large amounts of compounds and activity data has revealed unexpected relationships between diverse target proteins on the basis of compounds they share. These relationships are relevant for drug discovery efforts. Target pairs that we have identified and associated compound information are made freely available.
Keywords: bioactive compounds; compound-based target relationships; ligand-binding characteristics; target families; target proteins.