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Journal Articles
- 2021
[j6]Vinícius Bonatto
, Anwar Shamim, Fernanda dos R. Rocho, Andrei Leitão, F. Javier Luque, Jerônimo Lameira, Carlos Alberto Montanari:
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. J. Chem. Inf. Model. 61(9): 4733-4744 (2021)- 2020
- [j5]Clauber Henrique Costa, Vinícius Bonatto, Alberto M. dos Santos, Jerônimo Lameira, Andrei Leitão, Carlos Alberto Montanari:
Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. J. Chem. Inf. Model. 60(2): 880-889 (2020) - [j4]José Rogério A. Silva, Lorenzo Cianni, Deborah Araujo, Pedro Henrique Jatai Batista, Daniela de Vita, Fabiana Rosini, Andrei Leitão, Jerônimo Lameira, Carlos Alberto Montanari:
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. J. Chem. Inf. Model. 60(3): 1666-1677 (2020) - 2014
- [j3]Peter W. Kenny, Andrei Leitão, Carlos Alberto Montanari:
Ligand efficiency metrics considered harmful. J. Comput. Aided Mol. Des. 28(7): 699-710 (2014) - 2013
- [j2]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: 167-180 (2013) - 2008
- [j1]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): 1626-1637 (2008)
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