2017
Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target database
In: Journal of Molecular Modeling - p.1-9 - v. 23
DOI
By: Ana Paula Carregal;Flávia V. Maciel;Juliano B. Carregal;Bianca dos Reis Santos;Alisson Marques da Silva; Alex G. Taranto
Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets
In: Journal of Molecular Modeling - p.23 - 26 - v. 23
DOI
By: Eduardo Habib Bechelane Maia;Vinícius Alves Campos;Bianca dos Reis Santos;Marina Santos Costa;Iann Gabriel Lima;Sandro J. Greco;Rosy I. M. A. Ribeiro;
Cytotoxic effects of the cardenolide convallatoxin and its Na,K-ATPase regulation
In: Molecular and Cellular Biochemistry - p.23-39 - v. 428
DOI
By: Naira Fernanda Zanchett Schneider;Izabella Thais Silva;Lara Persich;Annelise de Carvalho;Sayonarah C. Rocha;Lucas Marostica;Ana Carolina Pacheco Ramos
Epitopes rationally selected through computational analyses induce T-cell proliferation in mice and are recognized by serum from individuals infected with Schistosoma mansoni
In: BIOTECHNOLOGY PROGRESS - p.804-814 - v. 33
DOI
By: LOPES, MARCELO D. ; OLIVEIRA, FLÁVIO M. ; COELHO, IVAN E. V. ; PASSOS, MARIA J. F. ; ALVES, CLARICE C. ; Taranto, Alex G. ; JÚNIOR, MOACYR C. ; SANTOS
2016
RunMopac: A Software for Ligand Refinement for Virtual Screening.
In: 8th Brazilian Symposium in Medicinal Chemistry
By: Campos, V. A. ; TARANTO, A. G. ; Maia, E. H. B. ; Silva, A. M.
An Application Scalable to Perform Virtual High-Throughput Screening (vHTS) for Multiple Compounds and Targets: Octopus
In: 8th Brazilian Symposium in Medicinal Chemistry
By: Campos, V. A. ; TARANTO, A. G. ; Silva, A. M.
The Use of Reverse Vaccinology and Molecular Modeling Associated with Cell Proliferation Stimulation Approach to Select Promiscuous Epitopes from Schistosoma mansoni
In: Applied Biochemistry and Biotechnology - p.1023 - 1040 - v. 179
DOI
By: Flávio M. Oliveira;Ivan E. V. Coelho;Marcelo D. Lopes;Alex G. Taranto;Moacyr C. Junior;Luciana L. D. Santos;José A. P. F. Villar;Cristina T. Fonseca;D
Synthesis, in vitro Antifungal Activity and Molecular Modeling Studies of New Mannich Bases Derived from Lawsone
In: Journal of the Brazilian Chemical Society - p.2127 - 2140 - v. 27
DOI
By: João F. Allochio Filho, Larissa L. Roldi, Maicon Delarmelina, Rodolfo G. Fiorot, Jessica T. Andrade, Álan A. Aleixo, Rafaella S. Carvalho, Marcelo G
Docking, QM/MM, and molecular dynamics simulations of the hexose transporter from Plasmodium falciparum (PfHT)
In: Journal of Molecular Graphics & Modelling - p.174-186 - v. 66
DOI
By: Amanda Luisa da Fonsecaa, Renata Rachide Nunesc, Vanildo Martins Lima Bragac, Moacyr Comar Jrb, Ricardo José Alvesd, Fernando de Pilla Varottia, Alex
In silico studies of the interaction between BRN2 protein and MORE DNA
In: Journal of Molecular Modeling - p.228 - v. 22
DOI
By: Ivan Evangelista do Vale Coelho;Denise Costa Arruda;Alex Gutterres Taranto
Caffeoylquinic acids from antiplasmodial active extract of Xanthium cavanillesii fruits and their molecular modelling studies
In: Natural Product Research - p.228 - v. 22
DOI
By: COELHO, IVAN E. V. ; Arruda, D. C. ; Taranto, Alex G.
Docking and QM/MM Studies of NS2B-NS3pro Inhibitors: a Molecular Target against the Dengue Virus
In: Journal of the Brazilian Chemical Society - p.0 - v. 0
DOI
By: Isabella P. Godói, William Gustavo Lima, Moacyr Comar Junior,Ricardo José Alves, Jaqueline Maria S. Ferreira,De-Xin Kongm,Alex G. Taranto
2015
In Silico and In Vitro Studies of Inhibition of Metalloproteinase 2 and 9
In: 23rd International Congress of the IUBMB and 44th Annual Meeting of the Brazilian Society for Biochemistry and Molecular Biology (SBBq) - v. 1
By: MUNAYER, F. M. ; RIBEIRO, R. I. M. A. ; TARANTO, A. G. ; Silva, A. M. ; SANTOS, B. R. ; COSTA, M. S. ; GRECO, S. J.
Octopus: A Virtual High Throughput Screening Platform for Multi-Compounds and Targets
In: XVIII Simpósio Brasileiro de Química Teórica
By: TARANTO, A. G. ; SANTOS, B. R. ; COSTA, M. S. ; Campos, V. A.