A few years ago we made available our implementation of the PubChem substructure keys fingerprint. Being it was our first attempt, there were a number of shortcomings with the implementation in terms ...Read More
Motivated by the recent renewed interest in substructure searching in the literature, we recently develop a proof-of-concept, self-contained substructure searching engine that can scale to large datab...Read More
With the rapid growth of chemical databases such as vendor catalogs and in-house screening collections, the constant desire to improve on (sub-) structure searching performance has never been more jus...Read More