We present an industry-proven method which � extremely rapidly �  searches through textbook or corporate reaction recipes and assembles novel molecules similar to any real or virtual query/starting molecule.This is remarkable because due to the combinatorial nature of reactions the search space is gigantic and the needed time for computation is extremely little:  Only one reaction (for example, 10 acids A1-A10 and 10 different amines N1-N10) can formally form 100 products (here: amides) already; the search space amounts up to 1013virtual molecules which are searched in a few minutes only.The technology thus generates new intellectual property (IP), alongside with the recorded reaction information � proposing how to have the associated synthesis.The paper will explain the basics of the similarity concept (FTrees-FS [1]) and the search technology and highlight dozens of successful examples including many from the pharmaceutical industry.[1] www.biosolveit.de/FTrees

Reaction searching for compounds which do not even exist yet

243rd National Meeting (2012)

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