Combinatorial active site test

CASTing combinatorial active site saturation test... 

Reetz MT, Bocola M, Carballeira ID, Zha D, Vogel A. Expanding the range of substrate acceptance of enzymes combinatorial active-site saturation test. Angew. Chem. Int. Ed. Engl. 2005 44 4192-4196. 

Using these individual databases, shown in Figure 8.7 as the black, gray, and light gray boxes, RACHEL combinatorially generates potential derivatives within the constraints of the active site. In doing so, an immense number of diverse chemical structures may be constructed and tested in a defined and controlled manner. 

Figure 17. The combinatorial DOCK algorithm. The receptor site is filled with spheres and then the scaffold atom-atom internal distances are matched to the site sphere-sphere distances. The matching process is used to orient the scaffold inside the active site. All components from all attachment sites are placed on the scaffold individually and scored. The top scoring components are combined on the scaffold, and tested for intramolecular clashes. Resulting best scores are saved. The process is repeated for a new orientation.

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