3D proteochemometrics: using three-dimensional information of proteins and ligands to address aspects of the selectivity of serine proteases

Vigneshwari Subramanian, Qurrat Ul Ain, Helena Henno, Lars-Olof Pietilä, Julian E. Fuchs, Peteris Prusis, Andreas Bender, Gerd Wohlfahrt
2017 MedChemComm  
Field-based proteochemometric modelling predicts activities and visualizes features, which can support the design of more selective protease inhibitors.
doi:10.1039/c6md00701e pmid:30108817 pmcid:PMC6072133 fatcat:dlwkejrilvfq7gfapejb6djsze