My research activities cover the application and integration of computational biology, computational modelling, computer aided design, biomodelling, medicinal chemistry and biophysics to understand more about how proteins (including drug targets) works at the molecular level, how these molecules recognize one another and their cognate ligands (including drugs), and how the selectivity and/or specificity of such interactions are affected by mutations in cancer patients to generate poor therapy response and/or resistance. Much of these research activities are collaborative, involving either national and international experimental research groups. During the last years, my major contributions have been in the following areas:

• Immunosignaling: to investigate the molecular recognition of known or newly discovered endogenous metabolites and drugs to immune checkpoint proteins (Commun Chem. 2025, 8(1), 277; Nat Commun. 2021, 12, 4447;  Proc Natl Acad Sci U S A. 2020, 117, 3848-3857; Biochem Pharmacol. 2018, 158, 286-297; J Chem Inf Model. 2014, 54(12), 3373-83; Nature. 2014; 511(7508), 184-90).

• Drug resistance: using structural data to predict the effect of mutations and/or microenvironment property on functions of immunecheckpoint proteins (ChemMedChem. 2021, 16(3), 568-577; J Autoimmun. 2020, 115, 102509).

• Anticancer Therapy: to investigate the molecular recognition of small molecules and peptides to selected anticancer proteins such as MDM2 and enzymes of PARP superfamily (Cancer Res. 2015, 75(21), 4560-72; Nat Biotechnol. 2012, 30(3), 283-8).