Andrei Leitão

According to our database, Andrei Leitão authored at least 6 papers between 2008 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2021

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

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

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

2014

Ligand efficiency metrics considered harmful.

Peter W. Kenny, Andrei Leitão, Carlos Alberto Montanari

J. Comput. Aided Mol. Des., 2014

2013

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

2008

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