Allows to evaluate protein-ligand binding. MedusaScore is a scoring function that describes the protein-ligand binding using physical interaction model. The function includes an explicit hydrogen-bonding model and EEF1 pairwise implicit solvent model, which allows accurate modeling of the hydrogen-bonding and desolvation effect without large-scale molecular dynamics (MD) simulations. Since the MedusaScore does not rely on parameter training using protein-ligand binding data, it is transferable to targets and small molecules beyond the tested datasets.
Department of Biochemistry and Biophysics, University of North Carolina, Chapel Hill, NC, USA; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Czech Republic; Center for Biomolecules and Complex Molecular Systems, Prague, Czech Republic
MedusaScore funding source(s)
Supported by National Institutes of Health (Grant No. RO1-GM080742).