Docking methods combinatorial

PRO SELECT Combines combinatorial chemistry and fragment-based docking methods to design structure-based libraries (75)... 

Methods for treating these problems have emerged from the area of molecular docking and de novo ligand design (see, e.g., Kubinyi158 for an overview on combinatorial docking methods). 

Probably more important for the development of docking methods is the introduction of formal structure into this increased search space. If an unstructured compound collection is given, each molecule has to be analyzed independently in a screening experiment. Combinatorial libraries, however, follow a systematic build-up law for synthesizing molecules from a highly limited set of building blocks. This structure can be exploited to drastically reduce the runtime of virtual screening calculations. 

As in the case of database screening, the experimental validation of combinatorial docking methods is difficult to perform and therefore rarely found. The main reason is the lack of publicly available data on binding affinities for combinatorial libraries to proteins with known 3D structure. 

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