Computational target fishing is a chemoinformatic method aimed at determining main and secondary targets of bioactive compounds in order to explain their mechanism of action, …
Ligand profiling is an emerging computational method for predicting the most likely targets of a bioactive compound and therefore anticipating adverse reactions, side effects and …
Computational chemogenomic (or proteochemometric) methods predict target–ligand interactions by training machine learning algorithms on known experimental data in order to …
The sc-PDB database is an annotated archive of druggable binding sites extracted from the Protein Data Bank.