In a previous presentation, we have emphasized on the possibility to make the chemical universe more accessible. What’s supposed to be on the order of 1080-10100 large is simply not accessible with ordinary methods. Consequently, it requires an extraordinary method to search a compound space this large. With our tool CoLibri, we can take chemical reactions (no upper limit) and corresponding building blocks (also no upper limit) to build a virtual chemistry space with no limit in size. The size is simply determined by a) the number of reactions and b) the number of building blocks. Number of resulting compounds is then dependent on the combinatorics. Searching a space this large would be entirely infeasible if hte compounds we are searching is were enumerated. With FTrees however, we are searching in the building blocks themselves, taking only those that make up a compound (according to the chemical reaction underneath) similar to a search query. This speeds up search times dramatically (up to “plaid”): searching in 1010 virtual compounds takes only about 5-10 mins (!). The resulting hit molecules have their synthesis built right in (because of the chemical reactions mentioned above), therefore, retrosynthesis is unncessary. We will briefly highlight the sophistication behind the method and then show a few potential application examples that compare the search in a virtual space (our KnowledgeSpaceTM) with the resulting chemistry from an actual project.

Hyperspace, warp speed and time warp: Searching the chemical universe at ludicrous speed

253rd National Meeting (2017)

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