Characterizing the Dynamics and Ligand-Specific Interactions in the Human Leukocyte Elastase through Molecular Dynamics Simulations. - Sílvia G. Estácio; Rui Moreira; Rita C. Guedes (J. Chem. Inf. Model., 2011)

Toward a Better Pharmacophore Description of P-Glycoprotein Modulators, Based on Macrocyclic Diterpenes from Euphorbia Species. - Ricardo J. Ferreira; Daniel J. V. A. dos Santos; Maria-José U. Ferreira; Rita C. Guedes (J. Chem. Inf. Model., 2011)

Novel anti-Plasmodial hits identified by virtual screening of the ZINC database. - Grace Mugumbate; Ana S. Newton; Philip J. Rosenthal; Jiri Gut; Rui Moreira; Kelly Chibale; Rita C. Guedes (J. Comput. Aided Mol. Des., 2013)

Exploring the Chemical Space of Urease Inhibitors to Extract Meaningful Trends and Drivers of Activity. - Natália Aniceto; Vasco D. B. Bonifácio; Rita C. Guedes; Nuno Martinho (J. Chem. Inf. Model., 2022)