AI-driven transfer learning and classical molecular dynamics for strategic therapeutic repurposing and rational design of antiviral peptides targeting monkeypox virus DNA polymerase
Leona Dcunha, Sonet Daniel Thomas, Levin John, Amritha Thaikkad, Dileep Francis, Rajesh Raju, Nik Hirani, Abhithaj Jayanandan
Topics & Concepts
Rational designPharmacophoreComputational biologyRepurposingDrug designBiologyChemistryPeptideDNABinding siteBiochemistryPolymeraseMonkeypoxPlasma protein bindingVirtual screeningPeptidomimeticNucleic acidHomology modelingActive siteAmino acidDrug discoveryProtein engineeringBiophysicsVirologyDNA polymeraseVirusIdentification (biology)Peptide libraryMolecular dynamicsProtein structurePoxvirus research and outbreaksvaccines and immunoinformatics approachesProtein Structure and Dynamics