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ORCIDCarlos Alberto Montanari
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2020 – today
- 2022
[j14]Alberto M. dos Santos
, Amanda Ruslana Santana Oliveira, Clauber Henrique Costa, Peter W. Kenny, Carlos Alberto Montanari, Jaldyr de Jesus G. Varela, Jerônimo Lameira:
Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. J. Chem. Inf. Model. 62(17): 4083-4094 (2022)- 2021
- [j13]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
- [j12]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) - [j11]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)
2010 – 2019
- 2017
- [j10]Nádia Melo Borges, Peter W. Kenny, Carlos Alberto Montanari, Igor M. Prokopczyk, Jean F. R. Ribeiro, Josmar R. Rocha, Geraldo Rodrigues Sartori:
The influence of hydrogen bonding on partition coefficients. J. Comput. Aided Mol. Des. 31(2): 163-181 (2017) - 2014
- [j9]Peter W. Kenny, Andrei Leitão, Carlos Alberto Montanari:
Ligand efficiency metrics considered harmful. J. Comput. Aided Mol. Des. 28(7): 699-710 (2014) - 2013
- [j8]Peter W. Kenny, Carlos Alberto Montanari:
Inflation of correlation in the pursuit of drug-likeness. J. Comput. Aided Mol. Des. 27(1): 1-13 (2013) - [j7]Peter W. Kenny, Carlos Alberto Montanari, Igor M. Prokopczyk:
ClogPalk: a method for predicting alkane/water partition coefficient. J. Comput. Aided Mol. Des. 27(5): 389-402 (2013) - [j6]Peter W. Kenny, Carlos Alberto Montanari, Igor M. Prokopczyk, Fernanda A. Sala, Geraldo Rodrigues Sartori:
Automated molecule editing in molecular design. J. Comput. Aided Mol. Des. 27(8): 655-664 (2013) - 2010
- [j5]Renato F. Freitas, Renato de Lima Bauab, Carlos Alberto Montanari:
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4. J. Chem. Inf. Model. 50(1): 97-109 (2010) - [c1]Elisangela V. Costa, M. Emília Sousa, Josmar R. Rocha, Carlos Alberto Montanari, M. Madalena Pinto:
Structure Based Design of Potential Inhibitors of Steroid Sulfatase. IWPACBB 2010: 151-156
2000 – 2009
- 2008
- [j4]Rafael V. C. Guido, Glaucius Oliva, Carlos Alberto Montanari, Adriano D. Andricopulo:
Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies. J. Chem. Inf. Model. 48(4): 918-929 (2008) - 2003
- [j3]Irwin Rose de Alencar Menezes, Julio Cesar Dias Lopes, Carlos Alberto Montanari, Glaucius Oliva, Fernando Pavão, Marcelo Santos Castilho, Paulo C. Vieira, Mônica Tallarico Pupo:
3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi. J. Comput. Aided Mol. Des. 17(5-6): 277-290 (2003) - 2002
- [j2]Anderson Coser Gaudio, Carlos Alberto Montanari:
HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures. J. Comput. Aided Mol. Des. 16(4): 287-295 (2002)
1990 – 1999
- 1996
- [j1]Carlos Alberto Montanari, M. S. Tute, A. E. Beezer, Julie C. Mitchell:
Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index. J. Comput. Aided Mol. Des. 10(1): 67-73 (1996)
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