Figure 1.

Comparative illustration of conventional drug discovery (on the left) vs. AS-MS-based drug discovery (on the right) and how AS-MS is explored further to increase the possibilities of finding bioactive compounds using molecular networking (in the middle). In the molecular network, compounds that were initially identified using AS-MS (colored red and purple) will appear as nodes with other surrounding nodes (colored green) representing compounds with similar structures; these compounds can be virtually screened for binding affinity to target proteins, increasing the chances of finding more drug lead compounds. Green arrows indicate mapping of the LC-MS characterized ligands into molecular networking.