9. September 2021|AMD News
New Paper: Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces
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...