August 16, 2023 by Isabelle Giraud

Fast substructure search

Thomas Liphardt and Thomas Sander have recently published their “Hyperspace” algorithm for fast substructure search in combinatorial library spaces. It was featured on the cover of the journal JCIM! See the full publication https://pubs.acs.org/doi/10.1021/acs.jcim.3c00290

The ability to perform substructure searches in seconds on billions of chemical structures is a truly practical technology, opening up new workflows and possibilities.

The algorithm is open source and the code is available at the following address: https://github.com/Actelion/openchemlib-hyperspace.

Alipheron can integrate it into your data management system; contact us !