Themis and Surflex-Dock will be used to identify small molecules.
The European Molecular Biology Laboratory (EMBL) signed an agreement to license Tripos’ Themis and Surflex-Dock software to advance its drug discovery efforts within chemical biology.
The software will be used to enable small molecule development among research groups in the Chemical Biology Core Facility, a three-way collaboration between the EMBL, the German Cancer Research Center, and the University of Heidelberg.
The EMBL says that in studies to assess Surflex-Dock, the software yielded promising compound candidates for testing in about two days.
It docked five million structures of the research institute’s virtual database of commercially available compounds into a binding site of a project’s receptor structure.
Additionally, in the first experiments with Themis, the software provided new chemical ideas that would contribute to drug discovery projects, adds Joe Lewis, Ph.D, head of the facility.