PMC

Schematic representation of in vivo high throughput screening (HTS) of mixture-based libraries. A representative core scaffold of mixture-based libraries is shown. The assay directly points to the hit compounds that might act through the interaction with multiple targets (‘master key’ compounds), which are readily identified after deconvolution.

[LM1]Schematic representation of the single-target and multitarget drug discovery paradigms. Although one ligand (key) compound might fit and operate a single target (lock), diseases are associated with complex biological processes and, in several cases, with multiple targets, which are more difficult to ‘unlock’.

[LM2]Schematic representation of the relations between the concepts reviewed in this article. The table represents the association between all possible molecules in chemical space (rows) (organized in different types of chemical library), and targets in the ‘target space’ (columns) (collected in different types of target). The red circles indicate that there exists a compound–target interaction, whereas the black circles denote that there is no interaction. Empty cells indicate that the intersecting compound–target interaction is not known. Abbreviation: HTS, high throughput screening.