KUChemBio: A repository of computational chemical biology data sets

Data set curation in cheminformatics is largely ignored, and many publications do not provide the specific chemical structures used in their experiments. Access to chemical structures is vital for experiment reproducibility and comparison of competing methods. To address this limitation, the KU Chemical Biology Database (KUChemBio) has established a collection of 69 data sets for computational chemical biology experiments. Data sets fall into several categories including ADME, toxicity, binding affinity, solubility, melting points, and others. Chemical structures in SDF or Smiles format are provided along with binary or real valued activity labels. Data sets have been consolidated from other online repositories and content from recent publications has been added as well. KUChemBio is located at http://bcf.ku.edu/kuchembio.