Efficient Calculation of Molecular Properties from Simulation Using Kernel Molecular Dynamics. - W. Michael Brown; Ariella Sasson; Donald R. Bellew; Lucy A. Hunsaker; Shawn Martin; Andrei Leitão; Lorraine M. Deck; David L. Vander Jagt; Tudor I. Oprea (J. Chem. Inf. Model., 2008)

A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth. - Elebeoba E. May; Andrei Leitão; Alexander Tropsha; Tudor I. Oprea (Comput. Biol. Chem., 2013)

Ligand efficiency metrics considered harmful. - Peter W. Kenny; Andrei Leitão; Carlos Alberto Montanari (J. Comput. Aided Mol. Des., 2014)

Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. - Clauber Henrique Costa; Vinícius Bonatto; Alberto M. dos Santos; Jerônimo Lameira; Andrei Leitão; Carlos Alberto Montanari (J. Chem. Inf. Model., 2020)

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. - José Rogério A. Silva; Lorenzo Cianni; Deborah Araujo; Pedro Henrique Jatai Batista; Daniela de Vita; Fabiana Rosini; Andrei Leitão; Jerônimo Lameira; Carlos Alberto Montanari (J. Chem. Inf. Model., 2020)

Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. - Vinícius Bonatto; Anwar Shamim; Fernanda dos R. Rocho; Andrei Leitão; F. Javier Luque; Jerônimo Lameira; Carlos Alberto Montanari (J. Chem. Inf. Model., 2021)