New Paper: Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces
9. September 2021
Foto: Robert Schmidt
Maximum Common Substructure (MCS) Searches are a common problem in Cheminformatics. For the first time, we (AMD group, Prof Rarey) provide a tool efficiently calculating the MCS between a given query and compounds in non-enumerated fragment spaces, like commercial make-on-demand compound libraries. Today, more than 30 billion compounds are in purchasable from the worldwide leading compound makers like Enamine, WuXi and Otava. These numbers are simply too large for classical sequential searching. A completely new algorithmic approach implemented in the tool SpaceMACS solves this problem. SpaceMACS offers efficient access to hundreds and thousands of most similar compounds in fragment spaces describing billions of (make-on-demand) compounds in the range of minutes down to seconds on a standard desktop computer.