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Akademický článek

Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

Autor: Isabella A. Guedes, Leon S. C. Costa, Karina B. dos Santos, Ana L. M. Karl, Gregório K. Rocha, Iury M. Teixeira, Marcelo M. Galheigo, Vivian Medeiros, Eduardo Krempser, Fábio L. Custódio, Helio J. C. Barbosa, Marisa F. Nicolás, Laurent E. Dardenne

Publikováno v: Scientific Reports, Vol 11, Iss 1, Pp 1-20 (2021)

Abstract The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug d

Externí odkaz: https://doaj.org/article/775314e5503f4df891ef3fba94a6266e

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Akademický článek

Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants.

Autor: Guedes, Isabella A.¹, Costa, Leon S. C.¹, dos Santos, Karina B.¹, Karl, Ana L. M.¹, Rocha, Gregório K.², Teixeira, Iury M.¹, Galheigo, Marcelo M.¹, Medeiros, Vivian¹, Krempser, Eduardo³, Custódio, Fábio L.¹, Barbosa, Helio J. C.¹, Nicolás, Marisa F.⁴ marisa@lncc.br, Dardenne, Laurent E.¹ dardenne@lncc.br

Publikováno v: Scientific Reports. 3/10/2021, Vol. 11 Issue 1, p1-20. 20p.

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Akademický článek

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Dissertation/ Thesis

Dockthor : implementação, aprimoramento e validação de um programa de atracamento receptor-ligante

Autor: Almeida, Diogo Marinho

Publikováno v: Biblioteca Digital de Teses e Dissertações do LNCCLaboratório Nacional de Computação CientíficaLNCC.

Made available in DSpace on 2015-03-04T18:50:32Z (GMT). No. of bitstreams: 1 Diogo_Marinho.pdf: 3506314 bytes, checksum: 33551832c16356372e97856d79324b25 (MD5) Previous issue date: 2011-03-24
Coordenacao de Aperfeicoamento de Pessoal de Nivel Su

Externí odkaz: https://tede.lncc.br/handle/tede/27

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Dissertation/ Thesis

Dockthor : implementação, aprimoramento e validação de um programa de atracamento receptor-ligante

Autor: Diogo Marinho Almeida

Publikováno v: Biblioteca Digital de Teses e Dissertações do LNCCLaboratório Nacional de Computação CientíficaLNCC.

Os métodos computacionais de docking receptor-ligante são importantes ferramentas utilizadas em estudos na quimica medicinal, auxiliando o processo de descoberta de novos fármacos para alvos moleculares envolvidos em doenças sem tratamento, ou qu

Externí odkaz: http://www.lncc.br/tdmc/tde_busca/arquivo.php?codArquivo=225

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Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set

Autor: Laurent E. Dardenne, Karina B. Santos, Ana Luiza Martins Karl, Isabella A. Guedes

Publikováno v: Journal of Chemical Information and Modeling. 60:667-683

Protein-peptide interactions play a crucial role in many cellular and biological functions, which justify the increasing interest in the development of peptide-based drugs. However, predicting experimental binding modes and affinities in protein-pept

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a5d9055039133ba64d1ecba20b1572f
https://doi.org/10.1021/acs.jcim.9b00905

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Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

Autor: Helio J. C. Barbosa, Marcelo M. Galheigo, Gregorio K. Rocha, Karina B. Santos, Leon S. C. Costa, Fabio L. Custodio, Eduardo Krempser, Vivian Medeiros, Laurent E. Dardenne, Isabella A. Guedes, Iury M. Teixeira, Ana Luiza Martins Karl, Marisa Fabiana Nicolás

Publikováno v: Scientific Reports, Vol 11, Iss 1, Pp 1-20 (2021)
Scientific Reports

The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug developmen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7a69884e8e27cbdcd00c9753258d0b6
https://doi.org/10.1038/s41598-021-84700-0

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Drug Design and Repurposing with DockThor-VS Web Server: Virtual Screening focusing on SARS-CoV-2 Therapeutic Targets and their Non-Synonym Variants

Autor: Gregorio K. Rocha, Eduardo Krempser, Iury M. Teixeira, Marcelo Galheigo, Ana Luiza Martins Karl, Laurent E. Dardenne, Vivian Medeiros, Karina B. Santos, Fabio L. Custodio, Marisa Fabiana Nicolás, Leon S. C. Costa, Isabella A. Guedes, Helio J. C. Barbosa

The COVID-19 caused by the SARS-CoV-2 virus was declared as a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug develop

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4dd023d63efbc010ca6a551940bc75ad
https://doi.org/10.21203/rs.3.rs-96789/v1

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Inclusão da flexibilidade do receptor no programa DockThor através da abordagem de Soft Docking

Autor: Karl, Ana Luiza Martins

Publikováno v: Biblioteca Digital de Teses e Dissertações do LNCC
Laboratório Nacional de Computação Científica (LNCC)
instacron:LNCC

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Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::358207f53d6e60c948ffeefa37dcb993
https://tede.lncc.br/handle/tede/310

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