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Artigo de periodico
Discovery of non-covalent inhibitors for SARS-CoV-2 PLpro: integrating virtual screening, synthesis, and experimental validation (2024)
Sousa, Bruna K. P; Mottin, Melina; Seanego, Donald; Jurisch, Christopher D; Rodrigues, Beatriz S. A; Silva, Verônica L. S. da; Andrade, Milene Aparecida; Morais, Gilberto S; Boerin, Diogo Fernandes; Froes, Thamires Q; Motta, Flávia Nader; Nonato, Maria Cristina ; Bastos, Izabela D. M; Chibale, Kelly; Gessner, Richard K; Andrade, Carolina Horta
Source: ACS Medicinal Chemistry Letters. Unidade: FCFRP
Subjects: COVID-19, ENZIMAS, PANDEMIAS
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ABNT
SOUSA, Bruna K. P et al. Discovery of non-covalent inhibitors for SARS-CoV-2 PLpro: integrating virtual screening, synthesis, and experimental validation. ACS Medicinal Chemistry Letters, v. 15, n. 12, p. 2140-2149, 2024Tradução . . Disponível em: https://doi.org/10.1021/acsmedchemlett.4c00420. Acesso em: 18 abr. 2026.
APA
Sousa, B. K. P., Mottin, M., Seanego, D., Jurisch, C. D., Rodrigues, B. S. A., Silva, V. L. S. da, et al. (2024). Discovery of non-covalent inhibitors for SARS-CoV-2 PLpro: integrating virtual screening, synthesis, and experimental validation. ACS Medicinal Chemistry Letters, 15( 12), 2140-2149. doi:10.1021/acsmedchemlett.4c00420
NLM
Sousa BKP, Mottin M, Seanego D, Jurisch CD, Rodrigues BSA, Silva VLS da, Andrade MA, Morais GS, Boerin DF, Froes TQ, Motta FN, Nonato MC, Bastos IDM, Chibale K, Gessner RK, Andrade CH. Discovery of non-covalent inhibitors for SARS-CoV-2 PLpro: integrating virtual screening, synthesis, and experimental validation [Internet]. ACS Medicinal Chemistry Letters. 2024 ; 15( 12): 2140-2149.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1021/acsmedchemlett.4c00420
Vancouver
Sousa BKP, Mottin M, Seanego D, Jurisch CD, Rodrigues BSA, Silva VLS da, Andrade MA, Morais GS, Boerin DF, Froes TQ, Motta FN, Nonato MC, Bastos IDM, Chibale K, Gessner RK, Andrade CH. Discovery of non-covalent inhibitors for SARS-CoV-2 PLpro: integrating virtual screening, synthesis, and experimental validation [Internet]. ACS Medicinal Chemistry Letters. 2024 ; 15( 12): 2140-2149.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1021/acsmedchemlett.4c00420
Trabalho de evento-resumo
AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening (2024)
Mendonça, Sabrina Silva; Jurisch, Christopher David; Seanego, Donald; Motta, Flávia da Silva Nader; Rodriguez, Beatriz S. A.; M. Junior, Gilberto S.; Liao, Jeanette; Sigurdardóttir, Sunniva; Godoy, Mariana Ortiz de ; Sanches, Igor Henrique; Oliveira, Fábio Muniz de; Mottin, Melina ; Guido, Rafael Victorio Carvalho ; Oliva, Glaucius ; Charneau, Izabela Marques Dourado Bastos; Sunnerhagen, Per ; Chibale, Kelly; Gessner, Richard; Andrade, Carolina Horta
Source: Anais. Conference titles: Reunião Anual da Sociedade Brasileira de Química - RASBQ. Unidade: IFSC
Subjects: FÁRMACOS, APRENDIZADO COMPUTACIONAL, COVID-19
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ABNT
MENDONÇA, Sabrina Silva et al. AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening. 2024, Anais.. São Paulo: Sociedade Brasileira de Química - SBQ, 2024. Disponível em: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf. Acesso em: 18 abr. 2026.
APA
Mendonça, S. S., Jurisch, C. D., Seanego, D., Motta, F. da S. N., Rodriguez, B. S. A., M. Junior, G. S., et al. (2024). AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening. In Anais. São Paulo: Sociedade Brasileira de Química - SBQ. Recuperado de https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf
NLM
Mendonça SS, Jurisch CD, Seanego D, Motta F da SN, Rodriguez BSA, M. Junior GS, Liao J, Sigurdardóttir S, Godoy MO de, Sanches IH, Oliveira FM de, Mottin M, Guido RVC, Oliva G, Charneau IMDB, Sunnerhagen P, Chibale K, Gessner R, Andrade CH. AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening [Internet]. Anais. 2024 ;[citado 2026 abr. 18 ] Available from: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf
Vancouver
Mendonça SS, Jurisch CD, Seanego D, Motta F da SN, Rodriguez BSA, M. Junior GS, Liao J, Sigurdardóttir S, Godoy MO de, Sanches IH, Oliveira FM de, Mottin M, Guido RVC, Oliva G, Charneau IMDB, Sunnerhagen P, Chibale K, Gessner R, Andrade CH. AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening [Internet]. Anais. 2024 ;[citado 2026 abr. 18 ] Available from: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf
Artigo de periodico
Predicting of novel homoserine dehydrogenase inhibitors against Paracoccidioides brasiliensis: integrating in silico and in vitro approaches (2024)
Tartari, Jovana Chiapetti; Khan, Asif; Andrade, João Gabriel da Silva; Rodrigues, Francielli Abigail Vilugron; Bueno, Paulo Sérgio Alves; Lima, Diego de Souza; Canduri, Fernanda ; Gauze, Gisele de Freitas; Kioshima, Érika Seki; Seixas, Flavio Augusto Vicente
Source: Future Microbiology. Unidade: IQSC
Subjects: INIBIDORES DE ENZIMAS, TRIAGEM, INFECÇÕES BACTERIANAS
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ABNT
TARTARI, Jovana Chiapetti et al. Predicting of novel homoserine dehydrogenase inhibitors against Paracoccidioides brasiliensis: integrating in silico and in vitro approaches. Future Microbiology, p. 1475–1488, 2024Tradução . . Disponível em: https://doi.org/10.1080/17460913.2024.2398332. Acesso em: 18 abr. 2026.
APA
Tartari, J. C., Khan, A., Andrade, J. G. da S., Rodrigues, F. A. V., Bueno, P. S. A., Lima, D. de S., et al. (2024). Predicting of novel homoserine dehydrogenase inhibitors against Paracoccidioides brasiliensis: integrating in silico and in vitro approaches. Future Microbiology, 1475–1488. doi:10.1080/17460913.2024.2398332
NLM
Tartari JC, Khan A, Andrade JG da S, Rodrigues FAV, Bueno PSA, Lima D de S, Canduri F, Gauze G de F, Kioshima ÉS, Seixas FAV. Predicting of novel homoserine dehydrogenase inhibitors against Paracoccidioides brasiliensis: integrating in silico and in vitro approaches [Internet]. Future Microbiology. 2024 ;1475–1488.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1080/17460913.2024.2398332
Vancouver
Tartari JC, Khan A, Andrade JG da S, Rodrigues FAV, Bueno PSA, Lima D de S, Canduri F, Gauze G de F, Kioshima ÉS, Seixas FAV. Predicting of novel homoserine dehydrogenase inhibitors against Paracoccidioides brasiliensis: integrating in silico and in vitro approaches [Internet]. Future Microbiology. 2024 ;1475–1488.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1080/17460913.2024.2398332
Artigo de periodico
The 3D pharmacophore modeling to explore new antischistosomal agents among US FDA approved drugs (2024)
Dobrachinski, Leandro; Ferreira, Leonardo Luiz Gomes ; Cirino, Maria Eduarda de; Siqueira, Allan Igor Andrade de ; Mafud, Ana Carolina ; Mascarenhas, Yvonne Primerano ; Andricopulo, Adriano Defini ; Moraes, Josué de
Source: Future Medicinal Chemistry. Unidade: IFSC
Subjects: FÁRMACOS, PLANEJAMENTO DE FÁRMACOS, DOENÇAS PARASITÁRIAS, DOENÇA DE CHAGAS, TRYPANOSOMA CRUZI
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ABNT
DOBRACHINSKI, Leandro et al. The 3D pharmacophore modeling to explore new antischistosomal agents among US FDA approved drugs. Future Medicinal Chemistry, v. 16, n. 17, p. 1791-1799, 2024Tradução . . Disponível em: https://doi.org/10.1080/17568919.2024.2379231. Acesso em: 18 abr. 2026.
APA
Dobrachinski, L., Ferreira, L. L. G., Cirino, M. E. de, Siqueira, A. I. A. de, Mafud, A. C., Mascarenhas, Y. P., et al. (2024). The 3D pharmacophore modeling to explore new antischistosomal agents among US FDA approved drugs. Future Medicinal Chemistry, 16( 17), 1791-1799. doi:10.1080/17568919.2024.2379231
NLM
Dobrachinski L, Ferreira LLG, Cirino ME de, Siqueira AIA de, Mafud AC, Mascarenhas YP, Andricopulo AD, Moraes J de. The 3D pharmacophore modeling to explore new antischistosomal agents among US FDA approved drugs [Internet]. Future Medicinal Chemistry. 2024 ; 16( 17): 1791-1799.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1080/17568919.2024.2379231
Vancouver
Dobrachinski L, Ferreira LLG, Cirino ME de, Siqueira AIA de, Mafud AC, Mascarenhas YP, Andricopulo AD, Moraes J de. The 3D pharmacophore modeling to explore new antischistosomal agents among US FDA approved drugs [Internet]. Future Medicinal Chemistry. 2024 ; 16( 17): 1791-1799.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1080/17568919.2024.2379231
Artigo de periodico
Ligand-based virtual screening, molecular dynamics, and biological evaluation of repurposed drugs as inhibitors of Trypanosoma cruzi proteasome (2023)
Gomes, Suzane Quintana ; Federico, Leonardo Bruno ; Silva, Guilherme Martins da ; Lopes, Carla Duque ; Albuquerque, Sérgio de ; Silva, Carlos Henrique Tomich de Paula da
Source: Journal of Biomolecular Structure and Dynamics. Unidades: FCFRP, FFCLRP
Subjects: DOENÇA DE CHAGAS, TRIAGEM TOXICOLÓGICA, METODOLOGIA E TÉCNICAS DE COMPUTAÇÃO, MEDICAMENTO TÓPICO
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ABNT
GOMES, Suzane Quintana et al. Ligand-based virtual screening, molecular dynamics, and biological evaluation of repurposed drugs as inhibitors of Trypanosoma cruzi proteasome. Journal of Biomolecular Structure and Dynamics, 2023Tradução . . Disponível em: https://doi.org/10.1080/07391102.2023.2182129. Acesso em: 18 abr. 2026.
APA
Gomes, S. Q., Federico, L. B., Silva, G. M. da, Lopes, C. D., Albuquerque, S. de, & Silva, C. H. T. de P. da. (2023). Ligand-based virtual screening, molecular dynamics, and biological evaluation of repurposed drugs as inhibitors of Trypanosoma cruzi proteasome. Journal of Biomolecular Structure and Dynamics. doi:10.1080/07391102.2023.2182129
NLM
Gomes SQ, Federico LB, Silva GM da, Lopes CD, Albuquerque S de, Silva CHT de P da. Ligand-based virtual screening, molecular dynamics, and biological evaluation of repurposed drugs as inhibitors of Trypanosoma cruzi proteasome [Internet]. Journal of Biomolecular Structure and Dynamics. 2023 ;[citado 2026 abr. 18 ] Available from: https://doi.org/10.1080/07391102.2023.2182129
Vancouver
Gomes SQ, Federico LB, Silva GM da, Lopes CD, Albuquerque S de, Silva CHT de P da. Ligand-based virtual screening, molecular dynamics, and biological evaluation of repurposed drugs as inhibitors of Trypanosoma cruzi proteasome [Internet]. Journal of Biomolecular Structure and Dynamics. 2023 ;[citado 2026 abr. 18 ] Available from: https://doi.org/10.1080/07391102.2023.2182129
Trabalho de evento-resumo
Molecular modeling studies of Leishmania infantum methionyl-tRNA synthetase (2023)
Valli, Marilia ; Teles, Henrique Rodrigues; Ferreira, Leonardo Luiz Gomes ; Andricopulo, Adriano Defini
Source: Anais. Conference titles: Reunião Anual da Sociedade Brasileira de Química - RASBQ. Unidade: IFSC
Subjects: LEISHMANIA INFANTUM, LEISHMANIOSE VISCERAL, MODELAGEM MOLECULAR
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ABNT
VALLI, Marilia et al. Molecular modeling studies of Leishmania infantum methionyl-tRNA synthetase. 2023, Anais.. São Paulo: Sociedade Brasileira de Química - SBQ, 2023. Disponível em: https://www.sbq.org.br/46ra/anexos/livro-programa-46ra.pdf. Acesso em: 18 abr. 2026.
APA
Valli, M., Teles, H. R., Ferreira, L. L. G., & Andricopulo, A. D. (2023). Molecular modeling studies of Leishmania infantum methionyl-tRNA synthetase. In Anais. São Paulo: Sociedade Brasileira de Química - SBQ. Recuperado de https://www.sbq.org.br/46ra/anexos/livro-programa-46ra.pdf
NLM
Valli M, Teles HR, Ferreira LLG, Andricopulo AD. Molecular modeling studies of Leishmania infantum methionyl-tRNA synthetase [Internet]. Anais. 2023 ;[citado 2026 abr. 18 ] Available from: https://www.sbq.org.br/46ra/anexos/livro-programa-46ra.pdf
Vancouver
Valli M, Teles HR, Ferreira LLG, Andricopulo AD. Molecular modeling studies of Leishmania infantum methionyl-tRNA synthetase [Internet]. Anais. 2023 ;[citado 2026 abr. 18 ] Available from: https://www.sbq.org.br/46ra/anexos/livro-programa-46ra.pdf
Artigo de periodico
Navigating the chemical space and chemical multiverse of a Unified Latin American Natural Product Database: LANaPDB (2023)
Gómez-García, Alejandro ; Jiménez, Daniel A. Acuña; Zamora, William J. ; Barazorda-Ccahuana, Haruna Luz ; 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; Valencia-Sánchez, Hoover Albeiro ; Hernández, Héctor Fabio Cortés ; Medina-Franco, José Luis
Source: Pharmaceuticals. Unidade: IFSC
Subjects: PRODUTOS NATURAIS, BASES DE DADOS, PLANEJAMENTO DE FÁRMACOS
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ABNT
GÓMEZ-GARCÍA, Alejandro et al. Navigating the chemical space and chemical multiverse of a Unified Latin American Natural Product Database: LANaPDB. Pharmaceuticals, v. 16, n. 10, p. 1388-1-1388-21, 2023Tradução . . Disponível em: https://doi.org/10.3390/ph16101388. Acesso em: 18 abr. 2026.
APA
Gómez-García, A., Jiménez, D. A. A., Zamora, W. J., Barazorda-Ccahuana, H. L., Fumagalli, M. A. C., Valli, M., et al. (2023). Navigating the chemical space and chemical multiverse of a Unified Latin American Natural Product Database: LANaPDB. Pharmaceuticals, 16( 10), 1388-1-1388-21. doi:10.3390/ph16101388
NLM
Gómez-García A, Jiménez DAA, Zamora WJ, Barazorda-Ccahuana HL, Fumagalli MAC, Valli M, Andricopulo AD, Bolzani V da S, Olmedo DA, Solis PN, Nuñez MJ, Pérez JRR, Valencia-Sánchez HA, Hernández HFC, Medina-Franco JL. Navigating the chemical space and chemical multiverse of a Unified Latin American Natural Product Database: LANaPDB [Internet]. Pharmaceuticals. 2023 ; 16( 10): 1388-1-1388-21.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/ph16101388
Vancouver
Gómez-García A, Jiménez DAA, Zamora WJ, Barazorda-Ccahuana HL, Fumagalli MAC, Valli M, Andricopulo AD, Bolzani V da S, Olmedo DA, Solis PN, Nuñez MJ, Pérez JRR, Valencia-Sánchez HA, Hernández HFC, Medina-Franco JL. Navigating the chemical space and chemical multiverse of a Unified Latin American Natural Product Database: LANaPDB [Internet]. Pharmaceuticals. 2023 ; 16( 10): 1388-1-1388-21.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/ph16101388
Artigo de periodico
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1 (2022)
Correia, Lenir Cabral; Ferreira, Jaderson V.; Lima, Henrique B. de; Silva, Guilherme Martins da ; Silva, Carlos Henrique Tomich de Paula da ; Molfetta, Fábio Alberto de; Melim, Lorane Izabel da Silva Hage
Source: Journal of Molecular Modeling. Unidades: FCFRP, FFCLRP
Subjects: CANABINOIDES, TRIAGEM TOXICOLÓGICA, SIMULAÇÃO
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ABNT
CORREIA, Lenir Cabral et al. Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1. Journal of Molecular Modeling, v. 28, n. 9, p. 1-26, 2022Tradução . . Disponível em: https://doi.org/10.1007/s00894-022-05219-3. Acesso em: 18 abr. 2026.
APA
Correia, L. C., Ferreira, J. V., Lima, H. B. de, Silva, G. M. da, Silva, C. H. T. de P. da, Molfetta, F. A. de, & Melim, L. I. da S. H. (2022). Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1. Journal of Molecular Modeling, 28( 9), 1-26. doi:10.1007/s00894-022-05219-3
NLM
Correia LC, Ferreira JV, Lima HB de, Silva GM da, Silva CHT de P da, Molfetta FA de, Melim LI da SH. Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1 [Internet]. Journal of Molecular Modeling. 2022 ; 28( 9): 1-26.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1007/s00894-022-05219-3
Vancouver
Correia LC, Ferreira JV, Lima HB de, Silva GM da, Silva CHT de P da, Molfetta FA de, Melim LI da SH. Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1 [Internet]. Journal of Molecular Modeling. 2022 ; 28( 9): 1-26.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1007/s00894-022-05219-3
Trabalho de evento-resumo
Estudos de modelagem molecular para Metionil-tRNA sintetase de Leishmania infantum (2022)
Valli, Marilia ; Teles, Henrique Rodrigues; Ferreira, Leonardo Luiz Gomes ; Andricopulo, Adriano Defini
Source: Anais. Conference titles: Reunião da Sociedade Brasileira de Química - Regional Sul - SBQ-Sul. Unidade: IFSC
Subjects: LEISHMANIA INFANTUM, LEISHMANIOSE VISCERAL, MODELAGEM MOLECULAR
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ABNT
VALLI, Marilia et al. Estudos de modelagem molecular para Metionil-tRNA sintetase de Leishmania infantum. 2022, Anais.. São Paulo: Sociedade Brasileira de Química - SBQ, 2022. Disponível em: https://www.sbqsul2022.com.br/anais/trabalhos/anais01?simposio=277#M. Acesso em: 18 abr. 2026.
APA
Valli, M., Teles, H. R., Ferreira, L. L. G., & Andricopulo, A. D. (2022). Estudos de modelagem molecular para Metionil-tRNA sintetase de Leishmania infantum. In Anais. São Paulo: Sociedade Brasileira de Química - SBQ. Recuperado de https://www.sbqsul2022.com.br/anais/trabalhos/anais01?simposio=277#M
NLM
Valli M, Teles HR, Ferreira LLG, Andricopulo AD. Estudos de modelagem molecular para Metionil-tRNA sintetase de Leishmania infantum [Internet]. Anais. 2022 ;[citado 2026 abr. 18 ] Available from: https://www.sbqsul2022.com.br/anais/trabalhos/anais01?simposio=277#M
Vancouver
Valli M, Teles HR, Ferreira LLG, Andricopulo AD. Estudos de modelagem molecular para Metionil-tRNA sintetase de Leishmania infantum [Internet]. Anais. 2022 ;[citado 2026 abr. 18 ] Available from: https://www.sbqsul2022.com.br/anais/trabalhos/anais01?simposio=277#M
Dissertação (Mestrado)
Estratégias em modelagem molecular para a identificação de novos candidatos à fármacos para a leishmaniose (2022)
Teles, Henrique Rodrigues; Andricopulo, Adriano Defini (Orientador)
Unidade: IFSC
Subjects: LEISHMANIA INFANTUM, RELAÇÕES QUANTITATIVAS ENTRE ESTRUTURA QUÍMICA E ATIVIDADE BIOLÓGICA, MODELAGEM MOLECULAR, PLANEJAMENTO DE FÁRMACOS
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ABNT
TELES, Henrique Rodrigues. Estratégias em modelagem molecular para a identificação de novos candidatos à fármacos para a leishmaniose. 2022. Dissertação (Mestrado) – Universidade de São Paulo, São Carlos, 2022. Disponível em: https://teses.usp.br/teses/disponiveis/76/76132/tde-30082022-100631/. Acesso em: 18 abr. 2026.
APA
Teles, H. R. (2022). Estratégias em modelagem molecular para a identificação de novos candidatos à fármacos para a leishmaniose (Dissertação (Mestrado). Universidade de São Paulo, São Carlos. Recuperado de https://teses.usp.br/teses/disponiveis/76/76132/tde-30082022-100631/
NLM
Teles HR. Estratégias em modelagem molecular para a identificação de novos candidatos à fármacos para a leishmaniose [Internet]. 2022 ;[citado 2026 abr. 18 ] Available from: https://teses.usp.br/teses/disponiveis/76/76132/tde-30082022-100631/
Vancouver
Teles HR. Estratégias em modelagem molecular para a identificação de novos candidatos à fármacos para a leishmaniose [Internet]. 2022 ;[citado 2026 abr. 18 ] Available from: https://teses.usp.br/teses/disponiveis/76/76132/tde-30082022-100631/
Artigo de periodico-carta/editorial
Chemoinformatics approaches to structure- and ligand-based drug design, volume II. [Editorial] (2022)
Ferreira, Leonardo Luiz Gomes ; Andricopulo, Adriano Defini
Source: Frontiers in Pharmacology. Unidade: IFSC
Subjects: PLANEJAMENTO DE FÁRMACOS, MODELAGEM MOLECULAR
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ABNT
FERREIRA, Leonardo Luiz Gomes e ANDRICOPULO, Adriano Defini. Chemoinformatics approaches to structure- and ligand-based drug design, volume II. [Editorial]. Frontiers in Pharmacology. Lausanne: Instituto de Física de São Carlos, Universidade de São Paulo. Disponível em: https://doi.org/10.3389/fphar.2022.945747. Acesso em: 18 abr. 2026. , 2022
APA
Ferreira, L. L. G., & Andricopulo, A. D. (2022). Chemoinformatics approaches to structure- and ligand-based drug design, volume II. [Editorial]. Frontiers in Pharmacology. Lausanne: Instituto de Física de São Carlos, Universidade de São Paulo. doi:10.3389/fphar.2022.945747
NLM
Ferreira LLG, Andricopulo AD. Chemoinformatics approaches to structure- and ligand-based drug design, volume II. [Editorial] [Internet]. Frontiers in Pharmacology. 2022 ; 13 945747-1-945747-3.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3389/fphar.2022.945747
Vancouver
Ferreira LLG, Andricopulo AD. Chemoinformatics approaches to structure- and ligand-based drug design, volume II. [Editorial] [Internet]. Frontiers in Pharmacology. 2022 ; 13 945747-1-945747-3.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3389/fphar.2022.945747
Tese (Doutorado)
Design of Myeloperoxidase Inhibitors as new anti-inflammatory drugs: A in silico, in vitro and in vivo study (2022)
Matos, Isaac de Araújo ; Meotti, Flavia Carla (Orientador)
Unidade: IQ
Subjects: INIBIDORES DE ENZIMAS, INFLAMAÇÃO, ARTRITE
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ABNT
MATOS, Isaac de Araújo. Design of Myeloperoxidase Inhibitors as new anti-inflammatory drugs: A in silico, in vitro and in vivo study. 2022. Tese (Doutorado) – Universidade de São Paulo, São Paulo, 2022. Disponível em: https://teses.usp.br/teses/disponiveis/46/46131/tde-02122022-154640/. Acesso em: 18 abr. 2026.
APA
Matos, I. de A. (2022). Design of Myeloperoxidase Inhibitors as new anti-inflammatory drugs: A in silico, in vitro and in vivo study (Tese (Doutorado). Universidade de São Paulo, São Paulo. Recuperado de https://teses.usp.br/teses/disponiveis/46/46131/tde-02122022-154640/
NLM
Matos I de A. Design of Myeloperoxidase Inhibitors as new anti-inflammatory drugs: A in silico, in vitro and in vivo study [Internet]. 2022 ;[citado 2026 abr. 18 ] Available from: https://teses.usp.br/teses/disponiveis/46/46131/tde-02122022-154640/
Vancouver
Matos I de A. Design of Myeloperoxidase Inhibitors as new anti-inflammatory drugs: A in silico, in vitro and in vivo study [Internet]. 2022 ;[citado 2026 abr. 18 ] Available from: https://teses.usp.br/teses/disponiveis/46/46131/tde-02122022-154640/
Artigo de periodico
Potential colchicine binding site inhibitors unraveled by virtual screening, molecular dynamics and MM/PBSA (2021)
Federico, Leonardo Bruno ; Silva, Guilherme Martins da ; Gomes, Suzane Quintana ; Francischini, Isaque Antônio Galindo ; Barcelos, Mariana Pegrucci ; Santos, Cleydson Breno Rodrigues dos; Costa, Luciano Tavares da; Rosa, Joaquín Maria Campos; Silva, Carlos Henrique Tomich de Paula da
Source: Computers in Biology and Medicine. Unidades: FCFRP, FFCLRP
Subjects: SÍTIOS DE LIGAÇÃO, ALCALOIDES, MICROTÚBULOS
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ABNT
FEDERICO, Leonardo Bruno et al. Potential colchicine binding site inhibitors unraveled by virtual screening, molecular dynamics and MM/PBSA. Computers in Biology and Medicine, v. 137, p. 1-11, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.compbiomed.2021.104817. Acesso em: 18 abr. 2026.
APA
Federico, L. B., Silva, G. M. da, Gomes, S. Q., Francischini, I. A. G., Barcelos, M. P., Santos, C. B. R. dos, et al. (2021). Potential colchicine binding site inhibitors unraveled by virtual screening, molecular dynamics and MM/PBSA. Computers in Biology and Medicine, 137, 1-11. doi:10.1016/j.compbiomed.2021.104817
NLM
Federico LB, Silva GM da, Gomes SQ, Francischini IAG, Barcelos MP, Santos CBR dos, Costa LT da, Rosa JMC, Silva CHT de P da. Potential colchicine binding site inhibitors unraveled by virtual screening, molecular dynamics and MM/PBSA [Internet]. Computers in Biology and Medicine. 2021 ; 137 1-11.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1016/j.compbiomed.2021.104817
Vancouver
Federico LB, Silva GM da, Gomes SQ, Francischini IAG, Barcelos MP, Santos CBR dos, Costa LT da, Rosa JMC, Silva CHT de P da. Potential colchicine binding site inhibitors unraveled by virtual screening, molecular dynamics and MM/PBSA [Internet]. Computers in Biology and Medicine. 2021 ; 137 1-11.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1016/j.compbiomed.2021.104817
Artigo de periodico
Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia (2021)
Barbosa, Bárbara Lima Fonseca; Freitas, Tulio Resende; Almeida, Michell de Oliveira ; Araújo, Sérgio Schusterschitz da Silva; Andrade, Ana Clara; Dornelas, Geovana Gomes; Fiorotto, Julyana Gayva; Maltarollo, Vinicius Gonçalves; Sabino, Adriano de Paula
Source: Future Pharmacology. Unidade: IQSC
Subjects: LEUCEMIA, ENZIMAS
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ABNT
BARBOSA, Bárbara Lima Fonseca et al. Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia. Future Pharmacology, v. 1, p. 60–79, 2021Tradução . . Disponível em: https://doi.org/10.3390/futurepharmacol1010006. Acesso em: 18 abr. 2026.
APA
Barbosa, B. L. F., Freitas, T. R., Almeida, M. de O., Araújo, S. S. da S., Andrade, A. C., Dornelas, G. G., et al. (2021). Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia. Future Pharmacology, 1, 60–79. doi:10.3390/futurepharmacol1010006
NLM
Barbosa BLF, Freitas TR, Almeida M de O, Araújo SS da S, Andrade AC, Dornelas GG, Fiorotto JG, Maltarollo VG, Sabino A de P. Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia [Internet]. Future Pharmacology. 2021 ;1 60–79.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/futurepharmacol1010006
Vancouver
Barbosa BLF, Freitas TR, Almeida M de O, Araújo SS da S, Andrade AC, Dornelas GG, Fiorotto JG, Maltarollo VG, Sabino A de P. Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia [Internet]. Future Pharmacology. 2021 ;1 60–79.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/futurepharmacol1010006
Artigo de periodico
Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors (2021)
Lima, Caroline Sprengel; Mottin, Melina; Assis, Leticia Ribeiro de; Mesquita, Nathalya Cristina de Moraes Roso; Sousa, Bruna Katiele de Paula; Coimbra, Lais Durco; Santos, Karina Bispo dos; Zorn, Kimberley M.; Guido, Rafael Victorio Carvalho ; Ekins, Sean; Marques, Rafael Elias; Proença-Modena, José Luiz; Oliva, Glaucius ; Andrade, Carolina Horta; Regasini, Luis Octavio
Source: Bioorganic Chemistry. Unidade: IFSC
Subjects: ZIKA VÍRUS, PRODUTOS NATURAIS, FLAVIVIRIDAE, ENZIMAS, PROTEÍNAS, FARMACOLOGIA
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LIMA, Caroline Sprengel et al. Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors. Bioorganic Chemistry, v. 109, p. 104719-1-104719-9, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.bioorg.2021.104719. Acesso em: 18 abr. 2026.
APA
Lima, C. S., Mottin, M., Assis, L. R. de, Mesquita, N. C. de M. R., Sousa, B. K. de P., Coimbra, L. D., et al. (2021). Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors. Bioorganic Chemistry, 109, 104719-1-104719-9. doi:10.1016/j.bioorg.2021.104719
NLM
Lima CS, Mottin M, Assis LR de, Mesquita NC de MR, Sousa BK de P, Coimbra LD, Santos KB dos, Zorn KM, Guido RVC, Ekins S, Marques RE, Proença-Modena JL, Oliva G, Andrade CH, Regasini LO. Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors [Internet]. Bioorganic Chemistry. 2021 ; 109 104719-1-104719-9.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1016/j.bioorg.2021.104719
Vancouver
Lima CS, Mottin M, Assis LR de, Mesquita NC de MR, Sousa BK de P, Coimbra LD, Santos KB dos, Zorn KM, Guido RVC, Ekins S, Marques RE, Proença-Modena JL, Oliva G, Andrade CH, Regasini LO. Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors [Internet]. Bioorganic Chemistry. 2021 ; 109 104719-1-104719-9.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1016/j.bioorg.2021.104719
Artigo de periodico
Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening (2020)
Federico, Leonardo Bruno ; Silva, Guilherme Martins da ; Dias, Amanda de Fraga; Figueiró, Fabrício; Battastini, Ana Maria Oliveira; Santos, Cleydson Breno Rodrigues dos; Costa, Luciano T.; Campos Rosa, Joaquín Maria; Silva, Carlos Henrique Tomich de Paula da
Source: International Journal of Biological Macromolecules. Unidades: FCFRP, FFCLRP
Subjects: NEOPLASIAS, MEDICAMENTO
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ABNT
FEDERICO, Leonardo Bruno et al. Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening. International Journal of Biological Macromolecules, v. 165, p. 3040-3050, 2020Tradução . . Disponível em: https://doi.org/10.1016/j.ijbiomac.2020.10.136. Acesso em: 18 abr. 2026.
APA
Federico, L. B., Silva, G. M. da, Dias, A. de F., Figueiró, F., Battastini, A. M. O., Santos, C. B. R. dos, et al. (2020). Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening. International Journal of Biological Macromolecules, 165, 3040-3050. doi:10.1016/j.ijbiomac.2020.10.136
NLM
Federico LB, Silva GM da, Dias A de F, Figueiró F, Battastini AMO, Santos CBR dos, Costa LT, Campos Rosa JM, Silva CHT de P da. Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening [Internet]. International Journal of Biological Macromolecules. 2020 ; 165 3040-3050.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1016/j.ijbiomac.2020.10.136
Vancouver
Federico LB, Silva GM da, Dias A de F, Figueiró F, Battastini AMO, Santos CBR dos, Costa LT, Campos Rosa JM, Silva CHT de P da. Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening [Internet]. International Journal of Biological Macromolecules. 2020 ; 165 3040-3050.[citado 2026 abr. 18 ] Available from: https://doi.org/10.1016/j.ijbiomac.2020.10.136
Artigo de periodico
Identification of novel chemical entities for Adenosine receptor type 2A using molecular modeling approaches (2020)
Santos, Kelton Luis Belém dos ; Cruz, Jorddy Neves ; Silva, Luciane B.; Ramos, Ryan S. ; Neto, Moysés F. A.; Lobato, Cleison C.; Ota, Sirlene Sayuri Barros ; Leite, Franco Henrique A. ; Borges, Rosivaldo S.; Silva, Carlos Henrique Tomich de Paula da ; Campos, Joaquín M. ; Santos, Cleydson Breno Rodrigues dos
Source: Molecules. Unidade: FCFRP
Subjects: ADENOSINA, ANTI-INFLAMATÓRIOS, FARMACOCINÉTICA, TOXICOLOGIA, INDÚSTRIA FARMACÊUTICA
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ABNT
SANTOS, Kelton Luis Belém dos et al. Identification of novel chemical entities for Adenosine receptor type 2A using molecular modeling approaches. Molecules, v. 25, n. 5, p. 1-33, 2020Tradução . . Disponível em: https://doi.org/10.3390/molecules25051245. Acesso em: 18 abr. 2026.
APA
Santos, K. L. B. dos, Cruz, J. N., Silva, L. B., Ramos, R. S., Neto, M. F. A., Lobato, C. C., et al. (2020). Identification of novel chemical entities for Adenosine receptor type 2A using molecular modeling approaches. Molecules, 25( 5), 1-33. doi:10.3390/molecules25051245
NLM
Santos KLB dos, Cruz JN, Silva LB, Ramos RS, Neto MFA, Lobato CC, Ota SSB, Leite FHA, Borges RS, Silva CHT de P da, Campos JM, Santos CBR dos. Identification of novel chemical entities for Adenosine receptor type 2A using molecular modeling approaches [Internet]. Molecules. 2020 ; 25( 5): 1-33.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/molecules25051245
Vancouver
Santos KLB dos, Cruz JN, Silva LB, Ramos RS, Neto MFA, Lobato CC, Ota SSB, Leite FHA, Borges RS, Silva CHT de P da, Campos JM, Santos CBR dos. Identification of novel chemical entities for Adenosine receptor type 2A using molecular modeling approaches [Internet]. Molecules. 2020 ; 25( 5): 1-33.[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/molecules25051245
Trabalho de evento-resumo
Discovery of novel Zika virus NS3 protein inhibitors through the integration of docking, machine learning models and experimental evaluation (2020)
Sousa, Bruna K. P.; Mottin, Melina; Bernatchez, Jean; Mesquita, Nathalya Cristina de Moraes Roso; Zhu, Zhe; Rich, Jeremy; Clark, Alex E.; Zorn, Kimberley M.; Foil, Daniel; Sartori, Geraldo R.; Albuquerque, Aline O.; Silva, João H. M. da; Neves, Bruno J.; Muratov, Eugene; Oliva, Glaucius ; Siqueira Neto, Jair; Ekins, Sean; Andrade, Carolina Horta
Source: Anais. Conference titles: Reunião Anual Virtual da Sociedade Brasileira de Química - RASBQ. Unidade: IFSC
Subjects: ZIKA VÍRUS, PRODUTOS NATURAIS, ENZIMAS
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ABNT
SOUSA, Bruna K. P. et al. Discovery of novel Zika virus NS3 protein inhibitors through the integration of docking, machine learning models and experimental evaluation. 2020, Anais.. Campinas: Galoá, 2020. Disponível em: https://proceedings.science/rasbq-2020/papers/discovery-of-novel-zika-virus-ns3-protein-inhibitors-through-the-integration-of-docking--machine-learning-models-and-exp. Acesso em: 18 abr. 2026.
APA
Sousa, B. K. P., Mottin, M., Bernatchez, J., Mesquita, N. C. de M. R., Zhu, Z., Rich, J., et al. (2020). Discovery of novel Zika virus NS3 protein inhibitors through the integration of docking, machine learning models and experimental evaluation. In Anais. Campinas: Galoá. Recuperado de https://proceedings.science/rasbq-2020/papers/discovery-of-novel-zika-virus-ns3-protein-inhibitors-through-the-integration-of-docking--machine-learning-models-and-exp
NLM
Sousa BKP, Mottin M, Bernatchez J, Mesquita NC de MR, Zhu Z, Rich J, Clark AE, Zorn KM, Foil D, Sartori GR, Albuquerque AO, Silva JHM da, Neves BJ, Muratov E, Oliva G, Siqueira Neto J, Ekins S, Andrade CH. Discovery of novel Zika virus NS3 protein inhibitors through the integration of docking, machine learning models and experimental evaluation [Internet]. Anais. 2020 ;[citado 2026 abr. 18 ] Available from: https://proceedings.science/rasbq-2020/papers/discovery-of-novel-zika-virus-ns3-protein-inhibitors-through-the-integration-of-docking--machine-learning-models-and-exp
Vancouver
Sousa BKP, Mottin M, Bernatchez J, Mesquita NC de MR, Zhu Z, Rich J, Clark AE, Zorn KM, Foil D, Sartori GR, Albuquerque AO, Silva JHM da, Neves BJ, Muratov E, Oliva G, Siqueira Neto J, Ekins S, Andrade CH. Discovery of novel Zika virus NS3 protein inhibitors through the integration of docking, machine learning models and experimental evaluation [Internet]. Anais. 2020 ;[citado 2026 abr. 18 ] Available from: https://proceedings.science/rasbq-2020/papers/discovery-of-novel-zika-virus-ns3-protein-inhibitors-through-the-integration-of-docking--machine-learning-models-and-exp
Artigo de periodico
Ligand- and structure-based virtual screening from 16-((diisobutylamino)methyl)-6α-hydroxyivouacapane-7β,17β-lactone a compound with potential anti-prostate cancer activity (2019)
Silva, Raí; Poiani, João Gabriel Curtolo; Ramos, Ryan S.; Costa, Josivan S.; Silva, Carlos Henrique Tomich de Paula da; Brasil, Davi S. B.; Santos, Cleydson B. R.
Source: Journal of the Serbian Chemical Society. Unidades: FCFRP, FFCLRP
Subjects: DIIDROTESTOSTERONA, RECEPTORES ANDROGÊNICOS, TRIAGEM, NEOPLASIAS, PRÓSTATA
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ABNT
SILVA, Raí et al. Ligand- and structure-based virtual screening from 16-((diisobutylamino)methyl)-6α-hydroxyivouacapane-7β,17β-lactone a compound with potential anti-prostate cancer activity. Journal of the Serbian Chemical Society, v. 84, n. 2, p. 153-174, 2019Tradução . . Disponível em: https://doi.org/10.2298/jsc180129047s. Acesso em: 18 abr. 2026.
APA
Silva, R., Poiani, J. G. C., Ramos, R. S., Costa, J. S., Silva, C. H. T. de P. da, Brasil, D. S. B., & Santos, C. B. R. (2019). Ligand- and structure-based virtual screening from 16-((diisobutylamino)methyl)-6α-hydroxyivouacapane-7β,17β-lactone a compound with potential anti-prostate cancer activity. Journal of the Serbian Chemical Society, 84( 2), 153-174. doi:10.2298/jsc180129047s
NLM
Silva R, Poiani JGC, Ramos RS, Costa JS, Silva CHT de P da, Brasil DSB, Santos CBR. Ligand- and structure-based virtual screening from 16-((diisobutylamino)methyl)-6α-hydroxyivouacapane-7β,17β-lactone a compound with potential anti-prostate cancer activity [Internet]. Journal of the Serbian Chemical Society. 2019 ; 84( 2): 153-174.[citado 2026 abr. 18 ] Available from: https://doi.org/10.2298/jsc180129047s
Vancouver
Silva R, Poiani JGC, Ramos RS, Costa JS, Silva CHT de P da, Brasil DSB, Santos CBR. Ligand- and structure-based virtual screening from 16-((diisobutylamino)methyl)-6α-hydroxyivouacapane-7β,17β-lactone a compound with potential anti-prostate cancer activity [Internet]. Journal of the Serbian Chemical Society. 2019 ; 84( 2): 153-174.[citado 2026 abr. 18 ] Available from: https://doi.org/10.2298/jsc180129047s
Artigo de periodico
In silico study to identify new antituberculosis molecules from natural sources by hierarchical virtual screening and molecular dynamics simulations (2019)
Pinto, Vinícius de S.; Araújo, Janay S. C.; Silva, Rai Campos; Costa, Glauber V. da; Cruz, Jorddy N.; A. Neto, Moysés F. de; Campos, Joaquín M.; Santos, Cleydson B. R.; Leite, Franco H. A.; S. Junior, Manoelito C.
Source: Pharmaceuticals. Unidade: FFCLRP
Subjects: TUBERCULOSE, MEDICAMENTO, MOLÉCULA
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ABNT
PINTO, Vinícius de S. et al. In silico study to identify new antituberculosis molecules from natural sources by hierarchical virtual screening and molecular dynamics simulations. Pharmaceuticals, v. 12, n. 1, p. [19] , 2019Tradução . . Disponível em: https://doi.org/10.3390/ph12010036. Acesso em: 18 abr. 2026.
APA
Pinto, V. de S., Araújo, J. S. C., Silva, R. C., Costa, G. V. da, Cruz, J. N., A. Neto, M. F. de, et al. (2019). In silico study to identify new antituberculosis molecules from natural sources by hierarchical virtual screening and molecular dynamics simulations. Pharmaceuticals, 12( 1), [19] . doi:10.3390/ph12010036
NLM
Pinto V de S, Araújo JSC, Silva RC, Costa GV da, Cruz JN, A. Neto MF de, Campos JM, Santos CBR, Leite FHA, S. Junior MC. In silico study to identify new antituberculosis molecules from natural sources by hierarchical virtual screening and molecular dynamics simulations [Internet]. Pharmaceuticals. 2019 ; 12( 1): [19] .[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/ph12010036
Vancouver
Pinto V de S, Araújo JSC, Silva RC, Costa GV da, Cruz JN, A. Neto MF de, Campos JM, Santos CBR, Leite FHA, S. Junior MC. In silico study to identify new antituberculosis molecules from natural sources by hierarchical virtual screening and molecular dynamics simulations [Internet]. Pharmaceuticals. 2019 ; 12( 1): [19] .[citado 2026 abr. 18 ] Available from: https://doi.org/10.3390/ph12010036

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