By Eftychia Lekka and Vassilis Virvilis
The latest release of Biovista Vizit (May 2025) brings the integration of the MATISSE pocket binding similarity algorithm by SoftMining.
MATISSE is a dynamic binding pocket analysis tool that uses short molecular dynamics (MD) simulations to capture the flexible nature of protein active sites. It offers detailed geometric, topological, and volumetric analyses to support drug discovery, repurposing, and target validation with enhanced accuracy.
In a relevant drug repurposing scenario, the user/researcher can start-off with a specific gene/target of interest and expand to related Protein Data Bank (PDB) structure(s). The MATISSE algorithm then allows expansion from one PDB structure to another based on pocket binding similarity, even across diverse proteins. The user can then expand to drugs or compounds associated to the counterpart PDB, but may also be repurposed for the reference gene/target of interest. In support of this similarity prediction, the supporting evidence pane features links to the MolStar 3D Viewer that enable better understanding and visualization of the respective bio-molecular structures.
The example graph can be found in the NEWROAD platform page.
This is the fourth corpus integration of Biovista Vizit alongside MEDLINE following HPO, AOP and PDB.
This collaborative work serves as a technology preview and is co-funded by EU via the NEWROAD project.
