Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors von Sartori, Geraldo Rodrigues, Leitão, Andrei, Montanari, Carlos A, Laughton, Charles A

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Mapping the S1 and S1' subsites of cysteine proteases with new dipeptidyl nitrile inhibitors as trypanocidal agents von Cianni, Lorenzo, Lemke, Carina, Gilberg, Erik, Feldmann, Christian, Rosini, Fabiana, Rocho, Fernanda Dos Reis, Ribeiro, Jean F R, Tezuka, Daiane Y, Lopes, Carla D, de Albuquerque, Sérgio, Bajorath, Jürgen, Laufer, Stefan, Leitão, Andrei, Gütschow, Michael, Montanari, Carlos A

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Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay von Wiggers, Helton J, Rocha, Josmar R, Fernandes, William B, Sesti-Costa, Renata, Carneiro, Zumira A, Cheleski, Juliana, da Silva, Albérico B F, Juliano, Luiz, Cezari, Maria H S, Silva, João S, McKerrow, James H, Montanari, Carlos A

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Anti-trypanosomal activity of non-peptidic nitrile-based cysteine protease inhibitors von Burtoloso, Antonio C B, de Albuquerque, Sérgio, Furber, Mark, Gomes, Juliana C, Gonçalez, Cristiana, Kenny, Peter W, Leitão, Andrei, Montanari, Carlos A, Quilles, Júnior, José Carlos, Ribeiro, Jean F R, Rocha, Josmar R

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Discovery of small molecule inhibitors of Leishmania braziliensis Hsp90 chaperone von Batista, Fernanda A. H., Ramos, Sérgio L., Tassone, Giusy, Leitão, Andrei, Montanari, Carlos A., Botta, Maurizio, Mori, Mattia, Borges, Júlio C.

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The influence of hydrogen bonding on partition coefficients von Borges, Nádia Melo, Kenny, Peter W., Montanari, Carlos A., Prokopczyk, Igor M., Ribeiro, Jean F. R., Rocha, Josmar R., Sartori, Geraldo Rodrigues

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Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors von Avelar, Leandro A A, Camilo, Cristian D, de Albuquerque, Sérgio, Fernandes, William B, Gonçalez, Cristiana, Kenny, Peter W, Leitão, Andrei, McKerrow, James H, Montanari, Carlos A, Orozco, Erika V Meñaca, Ribeiro, Jean F R, Rocha, Josmar R, Rosini, Fabiana, Saidel, Marta E

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Can Cysteine Protease Cross-Class Inhibitors Achieve Selectivity? von Cianni, Lorenzo, Feldmann, Christian Wolfgang, Gilberg, Erik, Gütschow, Michael, Juliano, Luiz, Leitão, Andrei, Bajorath, Jürgen, Montanari, Carlos A

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Investigating the Lack of Translation from Cruzain Inhibition to Trypanosoma cruzi Activity with Machine Learning and Chemical Space Analyses von Lameiro, Rafael F., Montanari, Carlos A.

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Nitriles: an attractive approach to the development of covalent inhibitors von Bonatto, Vinícius, Lameiro, Rafael F, Rocho, Fernanda R, Lameira, Jerônimo, Leitão, Andrei, Montanari, Carlos A

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Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles von Dos Santos, Alberto Monteiro, Cianni, Lorenzo, De Vita, Daniela, Rosini, Fabiana, Leitão, Andrei, Laughton, Charles A, Lameira, Jerônimo, Montanari, Carlos A

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Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations von Bonatto, Vinícius, Shamim, Anwar, Rocho, Fernanda dos R, Leitão, Andrei, Luque, F. Javier, Lameira, Jerônimo, Montanari, Carlos A

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Differential specificity of SARS-CoV-2 main protease variants on peptide versus protein-based substrates von Rocho, Fernanda R, Snipas, Scott J, Shamim, Anwar, Rut, Wioletta, Drag, Marcin, Montanari, Carlos A, Salvesen, Guy S

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Nitrile-based peptoids as cysteine protease inhibitors von Alves, Luana, Santos, Deborah A., Cendron, Rodrigo, Rocho, Fernanda R., Matos, Thiago K.B., Leitão, Andrei, Montanari, Carlos A.

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Ligand efficiency metrics considered harmful von Kenny, Peter W., Leitão, Andrei, Montanari, Carlos A.

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Inflation of correlation in the pursuit of drug-likeness von Kenny, Peter W., Montanari, Carlos A.

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Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism von Silva, José Rogério A, Cianni, Lorenzo, Araujo, Deborah, Batista, Pedro Henrique Jatai, de Vita, Daniela, Rosini, Fabiana, Leitão, Andrei, Lameira, Jerônimo, Montanari, Carlos A

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Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces von Dos Santos, Alberto M., Oliveira, Amanda Ruslana Santana, da Costa, Clauber H. S., Kenny, Peter W., Montanari, Carlos A., Varela, Jaldyr de Jesus G., Lameira, Jerônimo

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Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design von Kenny, Peter W, Montanari, Carlos A, Prokopczyk, Igor M, Ribeiro, Jean F. R, Sartori, Geraldo Rodrigues

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Novel selective proline-based peptidomimetics for human cathepsin K inhibition von Cardoso Prado Martins, Felipe, dos Reis Rocho, Fernanda, Bonatto, Vinícius, Jatai Batista, Pedro Henrique, Lameira, Jerônimo, Leitão, Andrei, Montanari, Carlos A.

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