Fig. 1
From: Systemic evolutionary chemical space exploration for drug discovery
The general workflow of SECSE. A Fragment library or preferred structures can be used as starting point for molecule evolution. Either binding pocket of 3D protein structures (structure-based) or a set of known active ligands (ligand-based) can be used for fitness evaluation. B SECSE has three basic modules, molecular generator, fitness evaluator, and genetic selector. C Examples of generated structures and binding poses can be analyzed for virtual candidate prioritization. Protein structure is shown in white cartoon. A selected candidate is shown in cyan stick, while reference compound is shown in orange stick