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Artigo de periodico
Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 (2025)
Camilo, Sofia Rodrigues Guedes; Arantes, Guilherme Menegon
Fonte: Journal of Chemical Information and Modeling. Unidade: IQ
Assuntos: BIOQUÍMICA INORGÂNICA, MOLÉCULA, PEPTÍDEOS, PROTEÍNAS
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ABNT
CAMILO, Sofia Rodrigues Guedes e ARANTES, Guilherme Menegon. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1. Journal of Chemical Information and Modeling, v. 65, n. 12, p. 6184-6197, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jcim.5c00655. Acesso em: 22 nov. 2025.
APA
Camilo, S. R. G., & Arantes, G. M. (2025). Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1. Journal of Chemical Information and Modeling, 65( 12), 6184-6197. doi:10.1021/acs.jcim.5c00655
NLM
Camilo SRG, Arantes GM. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 12): 6184-6197.[citado 2025 nov. 22 ] Available from: https://dx.doi.org/10.1021/acs.jcim.5c00655
Vancouver
Camilo SRG, Arantes GM. Flexibility and hydration of the Qo site determine multiple pathways for proton transfer in cytochrome bc1 [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 12): 6184-6197.[citado 2025 nov. 22 ] Available from: https://dx.doi.org/10.1021/acs.jcim.5c00655
Artigo de periodico
Fuzz testing molecular representation using deep variational anomaly generation (2025)
Nogueira, Victor Henrique Rabesquine ; Sharma, Rishabh; Guido, Rafael Victorio Carvalho ; Keiser, Michael James
Fonte: Journal of Chemical Information and Modeling. Unidade: IFSC
Assuntos: INTELIGÊNCIA ARTIFICIAL, MODELAGEM MOLECULAR, MOLÉCULA
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ABNT
NOGUEIRA, Victor Henrique Rabesquine et al. Fuzz testing molecular representation using deep variational anomaly generation. Journal of Chemical Information and Modeling, v. 65, n. 4, p. 1911-1927 + supporting information, 2025Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.4c01876. Acesso em: 22 nov. 2025.
APA
Nogueira, V. H. R., Sharma, R., Guido, R. V. C., & Keiser, M. J. (2025). Fuzz testing molecular representation using deep variational anomaly generation. Journal of Chemical Information and Modeling, 65( 4), 1911-1927 + supporting information. doi:10.1021/acs.jcim.4c01876
NLM
Nogueira VHR, Sharma R, Guido RVC, Keiser MJ. Fuzz testing molecular representation using deep variational anomaly generation [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 4): 1911-1927 + supporting information.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.4c01876
Vancouver
Nogueira VHR, Sharma R, Guido RVC, Keiser MJ. Fuzz testing molecular representation using deep variational anomaly generation [Internet]. Journal of Chemical Information and Modeling. 2025 ; 65( 4): 1911-1927 + supporting information.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.4c01876
Artigo de periodico
Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus (2024)
Fernandes, Philipe Oliveira ; Dias, Anna Letícia Teotonio; Santos Júnior, Valtair Severino dos ; Serafim, Mateus Sá Magalhães ; Sousa, Yamara Viana; Monteiro, Gustavo Claro ; Coutinho, Isabel Duarte ; Valli, Marilia ; Verzola, Marina Mol Sena Andrade; Ottoni, Flaviano Melo; Pádua, Rodrigo Maia de; Oda, Fernando Bombarda ; Santos, André Gonzaga dos ; Andricopulo, Adriano Defini ; Bolzani, Vanderlan da Silva ; Mota, Bruno Eduardo Fernandes; Alves, Ricardo José; Oliveira, Renata Barbosa de ; Kronenberger, Thales ; Maltarollo, Vinícius Gonçalves
Fonte: Journal of Chemical Information and Modeling. Unidade: IFSC
Assuntos: BACTÉRIAS, AGENTES ANTIMICROBIANOS, CRISTALOGRAFIA
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FERNANDES, Philipe Oliveira et al. Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus. Journal of Chemical Information and Modeling, v. 64, n. 6, p. 1932-1944 + supporting information, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.4c00087. Acesso em: 22 nov. 2025.
APA
Fernandes, P. O., Dias, A. L. T., Santos Júnior, V. S. dos, Serafim, M. S. M., Sousa, Y. V., Monteiro, G. C., et al. (2024). Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus. Journal of Chemical Information and Modeling, 64( 6), 1932-1944 + supporting information. doi:10.1021/acs.jcim.4c00087
NLM
Fernandes PO, Dias ALT, Santos Júnior VS dos, Serafim MSM, Sousa YV, Monteiro GC, Coutinho ID, Valli M, Verzola MMSA, Ottoni FM, Pádua RM de, Oda FB, Santos AG dos, Andricopulo AD, Bolzani V da S, Mota BEF, Alves RJ, Oliveira RB de, Kronenberger T, Maltarollo VG. Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus [Internet]. Journal of Chemical Information and Modeling. 2024 ; 64( 6): 1932-1944 + supporting information.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.4c00087
Vancouver
Fernandes PO, Dias ALT, Santos Júnior VS dos, Serafim MSM, Sousa YV, Monteiro GC, Coutinho ID, Valli M, Verzola MMSA, Ottoni FM, Pádua RM de, Oda FB, Santos AG dos, Andricopulo AD, Bolzani V da S, Mota BEF, Alves RJ, Oliveira RB de, Kronenberger T, Maltarollo VG. Machine learning-based virtual screening of antibacterial agents against methicillin-susceptible and resistant staphylococcus aureus [Internet]. Journal of Chemical Information and Modeling. 2024 ; 64( 6): 1932-1944 + supporting information.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.4c00087
Artigo de periodico
Latin american natural product database (LANaPDB): an update (2024)
Garcia, Alejandro Gomez ; Jiménez, Daniel A. Acuña; Zamora, William J. ; Ccahuana, Haruna L. Barazorda; Fumagalli, Miguel Angel Chávez ; Valli, Marilia ; Andricopulo, Adriano Defini ; Bolzani, Vanderlan da Silva ; Olmedo, Dionisio Antonio ; Solis, Pablo N. ; Nuñez, Marvin J. ; Pérez, Johny Roberto Rodríguez ; Sánchez, Hoover A. Valencia; Hernández, Héctor Fabio Cortés ; Martinez, Oscar Marino Mosquera; Franco, José L. Medina
Fonte: Journal of Chemical Information and Modeling. Unidade: IFSC
Assuntos: PRODUTOS NATURAIS, FÁRMACOS, CRISTALOGRAFIA
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ABNT
GARCIA, Alejandro Gomez et al. Latin american natural product database (LANaPDB): an update. Journal of Chemical Information and Modeling, v. No 2024, n. 22, p. 8495-8509, 2024Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.4c01560. Acesso em: 22 nov. 2025.
APA
Garcia, A. G., Jiménez, D. A. A., Zamora, W. J., Ccahuana, H. L. B., Fumagalli, M. A. C., Valli, M., et al. (2024). Latin american natural product database (LANaPDB): an update. Journal of Chemical Information and Modeling, No 2024( 22), 8495-8509. doi:10.1021/acs.jcim.4c01560
NLM
Garcia AG, Jiménez DAA, Zamora WJ, Ccahuana HLB, Fumagalli MAC, Valli M, Andricopulo AD, Bolzani V da S, Olmedo DA, Solis PN, Nuñez MJ, Pérez JRR, Sánchez HAV, Hernández HFC, Martinez OMM, Franco JLM. Latin american natural product database (LANaPDB): an update [Internet]. Journal of Chemical Information and Modeling. 2024 ; No 2024( 22): 8495-8509.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.4c01560
Vancouver
Garcia AG, Jiménez DAA, Zamora WJ, Ccahuana HLB, Fumagalli MAC, Valli M, Andricopulo AD, Bolzani V da S, Olmedo DA, Solis PN, Nuñez MJ, Pérez JRR, Sánchez HAV, Hernández HFC, Martinez OMM, Franco JLM. Latin american natural product database (LANaPDB): an update [Internet]. Journal of Chemical Information and Modeling. 2024 ; No 2024( 22): 8495-8509.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.4c01560
Artigo de periodico
Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces (2022)
Santos, Alberto M. Dos; Oliveira, Amanda Ruslana Santana; Costa, Clauber H. S. da; Kenny, Peter W.; Montanari, Carlos Alberto ; Varela Júnior, Jaldyr de Jesus G.; Lameira, Jerônimo
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: AMINOÁCIDOS, MECÂNICA QUÂNTICA, ENERGIA
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ABNT
SANTOS, Alberto M. Dos et al. Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. Journal of Chemical Information and Modeling, v. 62, p. 4083-4094, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00466. Acesso em: 22 nov. 2025.
APA
Santos, A. M. D., Oliveira, A. R. S., Costa, C. H. S. da, Kenny, P. W., Montanari, C. A., Varela Júnior, J. de J. G., & Lameira, J. (2022). Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. Journal of Chemical Information and Modeling, 62, 4083-4094. doi:10.1021/acs.jcim.2c00466
NLM
Santos AMD, Oliveira ARS, Costa CHS da, Kenny PW, Montanari CA, Varela Júnior J de JG, Lameira J. Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 4083-4094.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.2c00466
Vancouver
Santos AMD, Oliveira ARS, Costa CHS da, Kenny PW, Montanari CA, Varela Júnior J de JG, Lameira J. Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 4083-4094.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.2c00466
Artigo de periodico
Prioritizing virtual screening with interpretable interaction Fingerprints (2022)
Fassio, Alexandre Victor ; Shub, Laura ; Ponzoni, Luca ; McKinley, Jessica ; O’Meara, Matthew J. ; Ferreira, Rafaela S.; Keiser, Michael J. ; Minardi, Raquel C. de Melo
Fonte: Journal of Chemical Information and Modeling. Unidade: IFSC
Assuntos: APRENDIZADO COMPUTACIONAL, FÁRMACOS (ESTUDO;DESENVOLVIMENTO)
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ABNT
FASSIO, Alexandre Victor et al. Prioritizing virtual screening with interpretable interaction Fingerprints. Journal of Chemical Information and Modeling, v. 62, n. 18, p. 4300-4318, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00695. Acesso em: 22 nov. 2025.
APA
Fassio, A. V., Shub, L., Ponzoni, L., McKinley, J., O’Meara, M. J., Ferreira, R. S., et al. (2022). Prioritizing virtual screening with interpretable interaction Fingerprints. Journal of Chemical Information and Modeling, 62( 18), 4300-4318. doi:10.1021/acs.jcim.2c00695
NLM
Fassio AV, Shub L, Ponzoni L, McKinley J, O’Meara MJ, Ferreira RS, Keiser MJ, Minardi RC de M. Prioritizing virtual screening with interpretable interaction Fingerprints [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 18): 4300-4318.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.2c00695
Vancouver
Fassio AV, Shub L, Ponzoni L, McKinley J, O’Meara MJ, Ferreira RS, Keiser MJ, Minardi RC de M. Prioritizing virtual screening with interpretable interaction Fingerprints [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 18): 4300-4318.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.2c00695
Artigo de periodico
Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder (2022)
Oliveira, Andre F ; Silva, Juarez Lopes Ferreira da ; Quiles, Marcos Gonçalves
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: ENERGIA, MOLÉCULA
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ABNT
OLIVEIRA, Andre F e SILVA, Juarez Lopes Ferreira da e QUILES, Marcos Gonçalves. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling, v. 62, p. 817−828, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c01573. Acesso em: 22 nov. 2025.
APA
Oliveira, A. F., Silva, J. L. F. da, & Quiles, M. G. (2022). Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling, 62, 817−828. doi:10.1021/acs.jcim.1c01573
NLM
Oliveira AF, Silva JLF da, Quiles MG. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 817−828.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c01573
Vancouver
Oliveira AF, Silva JLF da, Quiles MG. Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62 817−828.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c01573
Artigo de periodico
Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining (2022)
Moraes, Alex S.; Pinheiro, Gabriel A.; Lourenço, Tuanan da Costa ; Lopes, Mauro C.; Quiles, Marcos G.; Dias, Luis G. ; Silva, Juarez Lopes Ferreira da
Fonte: Journal of Chemical Information and Modeling. Unidades: FFCLRP, IQSC
Assuntos: ÍONS ELETRÔNICOS, ESTRUTURA ATÔMICA (QUÍMICA TEÓRICA), ENERGIA
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ABNT
MORAES, Alex S. et al. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. Journal of Chemical Information and Modeling, v. 62, n. 19, p. 4702–4712, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00748. Acesso em: 22 nov. 2025.
APA
Moraes, A. S., Pinheiro, G. A., Lourenço, T. da C., Lopes, M. C., Quiles, M. G., Dias, L. G., & Silva, J. L. F. da. (2022). Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. Journal of Chemical Information and Modeling, 62( 19), 4702–4712. doi:10.1021/acs.jcim.2c00748
NLM
Moraes AS, Pinheiro GA, Lourenço T da C, Lopes MC, Quiles MG, Dias LG, Silva JLF da. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 19): 4702–4712.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.2c00748
Vancouver
Moraes AS, Pinheiro GA, Lourenço T da C, Lopes MC, Quiles MG, Dias LG, Silva JLF da. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 19): 4702–4712.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.2c00748
Artigo de periodico
How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence (2021)
Poveda Cuevas, Sergio Alejandro; Silva, Fernando Luís Barroso da ; Etchebest, Catherine
Fonte: Journal of Chemical Information and Modeling. Unidades: FCFRP, Interunidades em Bioinformática
Assuntos: ZIKA VÍRUS, VIRULÊNCIA, FLAVIVIRUS
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ABNT
POVEDA CUEVAS, Sergio Alejandro e SILVA, Fernando Luís Barroso da e ETCHEBEST, Catherine. How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence. Journal of Chemical Information and Modeling, v. 61, n. 3, p. 1516-1530, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.0c01377. Acesso em: 22 nov. 2025.
APA
Poveda Cuevas, S. A., Silva, F. L. B. da, & Etchebest, C. (2021). How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence. Journal of Chemical Information and Modeling, 61( 3), 1516-1530. doi:10.1021/acs.jcim.0c01377
NLM
Poveda Cuevas SA, Silva FLB da, Etchebest C. How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 3): 1516-1530.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.0c01377
Vancouver
Poveda Cuevas SA, Silva FLB da, Etchebest C. How the strain origin of Zika Virus NS1 protein impacts its dynamics and implications to their differential virulence [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 3): 1516-1530.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.0c01377
Artigo de periodico
Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters (2021)
Batista, Krys E. A.; Soares, Marinalva D.; Quiles, Marcos G.; Piotrowski, Maurício J.; Da Silva, Juarez Lopes Ferreira
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: METAIS, ADSORÇÃO, FÍSICO-QUÍMICA
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ABNT
BATISTA, Krys E. A. et al. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. Journal of Chemical Information and Modeling, v. 61, n. 5, p. 2294–2301, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00097. Acesso em: 22 nov. 2025.
APA
Batista, K. E. A., Soares, M. D., Quiles, M. G., Piotrowski, M. J., & Da Silva, J. L. F. (2021). Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. Journal of Chemical Information and Modeling, 61( 5), 2294–2301. doi:10.1021/acs.jcim.1c00097
NLM
Batista KEA, Soares MD, Quiles MG, Piotrowski MJ, Da Silva JLF. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 5): 2294–2301.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c00097
Vancouver
Batista KEA, Soares MD, Quiles MG, Piotrowski MJ, Da Silva JLF. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61( 5): 2294–2301.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c00097
Artigo de periodico
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition (2021)
Azevedo, Luis Cesar de; Pinheiro, Gabriel A.; Quiles, Marcos G.; Silva, Juarez Lopes Ferreira da ; Prati, Ronaldo C.
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: QUÍMICA QUÂNTICA, ALGORITMOS
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ABNT
AZEVEDO, Luis Cesar de et al. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. Journal of Chemical Information and Modeling, v. 61, p. 4210−4223, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00503. Acesso em: 22 nov. 2025.
APA
Azevedo, L. C. de, Pinheiro, G. A., Quiles, M. G., Silva, J. L. F. da, & Prati, R. C. (2021). Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. Journal of Chemical Information and Modeling, 61, 4210−4223. doi:10.1021/acs.jcim.1c00503
NLM
Azevedo LC de, Pinheiro GA, Quiles MG, Silva JLF da, Prati RC. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4210−4223.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c00503
Vancouver
Azevedo LC de, Pinheiro GA, Quiles MG, Silva JLF da, Prati RC. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4210−4223.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c00503
Artigo de periodico
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations (2021)
Bonatto, Vinícius ; Shamim, Anwar ; Rocho, Fernanda dos Reis ; Leitão, Andrei ; Luque, F. Javier; Montanari, Carlos Alberto
Fonte: Journal of Chemical Information and Modeling. Unidade: IQSC
Assuntos: MEDICAMENTO, ENZIMAS
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ABNT
BONATTO, Vinícius et al. Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Journal of Chemical Information and Modeling, v. 61, p. 4733−4744, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.1c00515. Acesso em: 22 nov. 2025.
APA
Bonatto, V., Shamim, A., Rocho, F. dos R., Leitão, A., Luque, F. J., & Montanari, C. A. (2021). Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Journal of Chemical Information and Modeling, 61, 4733−4744. doi:10.1021/acs.jcim.1c00515
NLM
Bonatto V, Shamim A, Rocho F dos R, Leitão A, Luque FJ, Montanari CA. Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4733−4744.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c00515
Vancouver
Bonatto V, Shamim A, Rocho F dos R, Leitão A, Luque FJ, Montanari CA. Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations [Internet]. Journal of Chemical Information and Modeling. 2021 ; 61 4733−4744.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.1c00515
Artigo de periodico
In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics (2020)
Castro, Jade Simões de; Rodrigues, Caio Henrique Pinke ; Bruni, Aline Thaís
Fonte: Journal of Chemical Information and Modeling. Unidade: FFCLRP
Assuntos: CANABINOIDES, SIMULAÇÃO, TRANSTORNOS RELACIONADOS AO USO DE SUBSTÂNCIAS
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ABNT
CASTRO, Jade Simões de e RODRIGUES, Caio Henrique Pinke e BRUNI, Aline Thaís. In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics. Journal of Chemical Information and Modeling, v. 60, n. 4, p. 2100-2114, 2020Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00871. Acesso em: 22 nov. 2025.
APA
Castro, J. S. de, Rodrigues, C. H. P., & Bruni, A. T. (2020). In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics. Journal of Chemical Information and Modeling, 60( 4), 2100-2114. doi:10.1021/acs.jcim.9b00871
NLM
Castro JS de, Rodrigues CHP, Bruni AT. In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 4): 2100-2114.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.9b00871
Vancouver
Castro JS de, Rodrigues CHP, Bruni AT. In silico infrared characterization of synthetic cannabinoids by quantum chemistry and chemometrics [Internet]. Journal of Chemical Information and Modeling. 2020 ; 60( 4): 2100-2114.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.9b00871
Artigo de periodico
Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method (2019)
Poveda Cuevas, Sergio Alejandro; Etchebest, Catherine; Silva, Fernando Luís Barroso da
Fonte: Journal of Chemical Information and Modeling. Unidades: Interunidades em Bioinformática, FCFRP
Assuntos: ANTÍGENOS, IMUNOLOGIA, FLAVIVIRUS
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
ABNT
POVEDA CUEVAS, Sergio Alejandro e ETCHEBEST, Catherine e SILVA, Fernando Luís Barroso da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method. Journal of Chemical Information and Modeling, v. 60, n. 2, p. 944-963, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.9b00895. Acesso em: 22 nov. 2025.
APA
Poveda Cuevas, S. A., Etchebest, C., & Silva, F. L. B. da. (2019). Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method. Journal of Chemical Information and Modeling, 60( 2), 944-963. doi:10.1021/acs.jcim.9b00895
NLM
Poveda Cuevas SA, Etchebest C, Silva FLB da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method [Internet]. Journal of Chemical Information and Modeling. 2019 ; 60( 2): 944-963.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.9b00895
Vancouver
Poveda Cuevas SA, Etchebest C, Silva FLB da. Identification of electrostatic epitopes in flavivirus by computer simulations: the PROCEEDpKa method [Internet]. Journal of Chemical Information and Modeling. 2019 ; 60( 2): 944-963.[citado 2025 nov. 22 ] Available from: https://doi.org/10.1021/acs.jcim.9b00895

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