Andrei Leitão

Publication Activity (10 Years)

Years Active: 2008-2021
Publications (10 Years): 3

Top Topics

Belief Propagation

Graphical Models

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Comput. Biol. Chem.

Publications

Vinícius Bonatto, Anwar Shamim, Fernanda dos R. Rocho, Andrei Leitão, F. Javier Luque, Jerônimo Lameira, Carlos A. Montanari
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. J. Chem. Inf. Model. 61 (9) (2021)
José Rogério A. Silva, Lorenzo Cianni, Deborah Araujo, Pedro Henrique Jatai Batista, Daniela de Vita, Fabiana Rosini, Andrei Leitão, Jerônimo Lameira, Carlos A. Montanari
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. J. Chem. Inf. Model. 60 (3) (2020)
Clauber Henrique Costa, Vinícius Bonatto, Alberto M. dos Santos, Jerônimo Lameira, Andrei Leitão, Carlos A. Montanari
Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. J. Chem. Inf. Model. 60 (2) (2020)
Peter W. Kenny, Andrei Leitão, Carlos A. Montanari
Ligand efficiency metrics considered harmful. J. Comput. Aided Mol. Des. 28 (7) (2014)
Elebeoba E. May, Andrei Leitão, Alexander Tropsha, Tudor I. Oprea
A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth. Comput. Biol. Chem. 47 (2013)
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
Efficient Calculation of Molecular Properties from Simulation Using Kernel Molecular Dynamics. J. Chem. Inf. Model. 48 (8) (2008)