New Paper: Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment Spaces
3 June 2022
Photo: Louis Bellmann
Large collections of compounds are nowadays given in a combinatorial fashion since they are too large to be presented in an enumerated way. Make-on-demand catalogs by companies like Enamine and WuXi became very popular recently and offer new ways of computational molecular design. But what properties do the molecules in such a space have? In our most recent publication first-authored by Louis Bellmann we present an algorithm able to calculate property histograms for non-enumerated chemical libraries for the first time. All details can be found here .