Advantages of Educt-Based Optimization

The Hbrary can easily be reused every time educts of this chemical class are needed. The entire educt Hbrary is stored as a database, including structures, descriptors, mapping coordinates, cluster memberships, etc., and availabiHty information such as suppHer or price. The chemist can retrieve optimized subsets of different sizes from this database. 

Computational methods applied in diversity computations for building blocks can be much more compHcated and more precise, because the number of processed structures is much smaUer. If a combinatorial Hbrary utilizes three building block Hbraries which contain 50,100 and 200 reactants, the virtual Hbrary consists of one milHon structures. To describe the entire virtual Hbrary, one milHon descriptor vectors are needed. In contrast, the sum of building blocks to be described is just 350. 

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