What is the difference between "Combinatorial Screening", "Combinatorial Library Enumeration" and "Interactive Enumeration and Docking" in CombiGlide?

The "Combinatorial Library Enumeration" panel allows you to generate entire combinatorial libraries without any information about a receptor structure. In the "Interactive Enumaration and Docking" panel you can set up, enumerate, and dock a combinatorial library. Finally, the "Combinatorial Screening" panel allows you to perform screening for a certain receptor with a combinatorial approach. This approach does not generally create an entire library of all possible combinations of your fragments but takes into account which of the R groups can be docked and scored well in the respective binding site. You can then filter the library based on certain descriptors.

Keywords: CombiGlide, combinatorisl library, Maestro, screening

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