Fragment libraries design

Chen, I., Hubbard, R. E. (2009) Lessons for fragment library design analysis of output from multiple screening campaigns. J Comput Aided Mol Des 23, 603-620. 

Since an entire chapter of this book is devoted to fragment library design, it is not our intention to recapitulate this information here. Instead we will focus on the principles and... 

Enumeration is the computational equivalent of carrying out a combinatorial synthesis. The result is a virtual library of product molecules that can then be analyzed using a library design program to select compounds of interest. Two different approaches to library enumeration have been developed fragment marking and the reaction-transform approach (14). 

Fragment-based design, where the constituents of the compounds (scaffolds and functional groups/substituents) are docked in the binding site and then linked together to build combinatorial libraries. 

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