Table 2.

Combined ligand and structure-based methods (adapted from [10], with permission).

Approach	Examples	Comments
Sequential	Hierarchical VS: pharmacophore screening, application of property filters (druglikeness, ADMET), docking, manual selection	Computationally expensive methods are used at the end, on a small number of compounds Input of human expertise possible Most common strategy Has been successful for many different targets
Parallel	Parallel application of pharmacophores, similarity methods, docking, followed by automated selection	Careful selection of independent methods necessary Fully automated setup and scoring possible Promising benchmarking results
Hybrid	Protein-ligand pharmacophores, docking with pharmacophore constraints	Integration of ligand- and structure-based concept in one method Can be combined with other methods in sequential or parallel fashion