SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors
Adriana Santos Costa, João Paulo Ataíde Martins, Eduardo Borges de Melo
Topics & Concepts
Quantitative structure–activity relationshipVirtual screeningComputational biologySimilarity (geometry)Identification (biology)ChemistryChemical similarityMolecular descriptorDrug discoveryCoronavirus disease 2019 (COVID-19)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Biochemical engineeringArtificial intelligenceStructural similarityComputer scienceStereochemistryBiologyMedicineBiochemistryImage (mathematics)PathologyEngineeringInfectious disease (medical specialty)BotanyDiseaseComputational Drug Discovery MethodsSynthesis and biological activity