Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index. - Carlos Alberto Montanari; M. S. Tute; A. E. Beezer; Julie C. Mitchell (J. Comput. Aided Mol. Des., 1996)

HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures. - Anderson Coser Gaudio; Carlos Alberto Montanari (J. Comput. Aided Mol. Des., 2002)

3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi. - 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 (J. Comput. Aided Mol. Des., 2003)

Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies. - Rafael V. C. Guido; Glaucius Oliva; Carlos Alberto Montanari; Adriano D. Andricopulo (J. Chem. Inf. Model., 2008)

Structure Based Design of Potential Inhibitors of Steroid Sulfatase. - Elisangela V. Costa; M. Emília Sousa; Josmar R. Rocha; Carlos Alberto Montanari; M. Madalena Pinto (IWPACBB, 2010)

Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4. - Renato F. Freitas; Renato de Lima Bauab; Carlos Alberto Montanari (J. Chem. Inf. Model., 2010)

Inflation of correlation in the pursuit of drug-likeness. - Peter W. Kenny; Carlos Alberto Montanari (J. Comput. Aided Mol. Des., 2013)

ClogPalk: a method for predicting alkane/water partition coefficient. - Peter W. Kenny; Carlos Alberto Montanari; Igor M. Prokopczyk (J. Comput. Aided Mol. Des., 2013)

Automated molecule editing in molecular design. - Peter W. Kenny; Carlos Alberto Montanari; Igor M. Prokopczyk; Fernanda A. Sala; Geraldo Rodrigues Sartori (J. Comput. Aided Mol. Des., 2013)

Ligand efficiency metrics considered harmful. - Peter W. Kenny; Andrei Leitão; Carlos Alberto Montanari (J. Comput. Aided Mol. Des., 2014)

The influence of hydrogen bonding on partition coefficients. - Nádia Melo Borges; Peter W. Kenny; Carlos Alberto Montanari; Igor M. Prokopczyk; Jean F. R. Ribeiro; Josmar R. Rocha; Geraldo Rodrigues Sartori (J. Comput. Aided Mol. Des., 2017)

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)

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)

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)

Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. - Alberto M. dos Santos; Amanda Ruslana Santana Oliveira; Clauber Henrique Costa; Peter W. Kenny; Carlos Alberto Montanari; Jaldyr de Jesus G. Varela; Jerônimo Lameira (J. Chem. Inf. Model., 2022)