Characterization of PD-L1 binding sites by a combined FMO/GRID-DRY approach

Roberto Paciotti, Mariangela Agamennone, Cecilia Coletti, Loriano Storchi

2020Journal of Computer-Aided Molecular Design21 citationsDOI

Topics & Concepts

PharmacophoreFragment molecular orbitalChemistryLigand (biochemistry)Protein–protein interactionAb initioMonoclonal antibodyVirtual screeningComputational biologyImmune checkpointComputational chemistryStereochemistryMoleculeMolecular orbitalBiochemistryReceptorAntibodyBiologyImmunologyOrganic chemistryBlockadeCancer Immunotherapy and BiomarkersSynthesis and Biological EvaluationPeptidase Inhibition and Analysis