New Paper: Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs

21 January 2022

Photo: Louis Bellmann

Comparison of Ultralage Make-on-demand compound catalogs for the first time

Calculating the compound overlap of two or more chemical libraries is a common task for various applications. Until now this assessment was not possible for libraries exceeding several billions of compounds in size. We are happy to announce the novel tool SpaceCompare for the overlap calculation of large nonenumerable combinatorial fragment spaces. For the first time, SpaceCompare is able utilize the combinatorial character of these chemical libraries to determine their exact overlap.

With SpaceCompare we analyzed the three ultralage make-on-demand compound catalogs of Ename, WuXi and Otava. We found that each catalog covers its own area of the chemical universe as it shares only 2% of its compounds with the other catalogs.

Interested? For further reading, see the recent JCIM publication (https://pubs.acs.org/doi/abs/10.1021/acs.jcim.1c01378).