Background Many computational approaches have been used for target prediction,
including machine learning, reverse docking, bioactivity spectra analysis, and chemical
similarity searching. Recent studies have suggested that chemical similarity searching may
be driven by the most-similar ligand. However, the extent of bioactivity of most-similar
ligands has been oversimplified or even neglected in these studies, and this has impaired
the prediction power. Results Here we propose the MO st-S imilar ligand-based T arget …

Background: Many computational approaches have been used for target prediction,
including machine learning, reverse docking, bioactivity spectra analysis, and chemical
similarity searching. Recent studies have suggested that chemical similarity searching may
be driven by the most-similar ligand. However, the extent of bioactivity of most-similar
ligands has been oversimplified or even neglected in these studies, and this has impaired
the prediction power. Results: Here we propose the MOst-Similar ligand-based Target …