Výsledky vyhledávání - "Francesc Sabanés Zariquiey"

Akademický článek

If You Cannot Win Them, Join Them: Understanding New Ways to Target STAT3 by Small Molecules

Autor: Francesc Sabanés Zariquiey, João V. da Souza, Roger Estrada-Tejedor, Agnieszka K. Bronowska

Publikováno v: ACS Omega, Vol 4, Iss 9, Pp 13913-13921 (2019)

Externí odkaz: https://doaj.org/article/292328f54cdc4d4ea7318529241bec72

Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery

Autor: Francesc Sabanés Zariquiey, Edgar Jacoby, Ann Vos, Herman W. T. van Vlijmen, Gary Tresadern, Jeremy Harvey

Publikováno v: Journal of Chemical Information and Modeling. 62:533-543

The existence of a druggable binding pocket is a prerequisite for computational drug-target interaction studies including virtual screening. Retrospective studies have shown that extended sampling methods like Markov State Modeling and mixed-solvent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2298aabbd6afc432b36e0baee8a2f4d3
https://doi.org/10.1021/acs.jcim.1c01164

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Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series

Autor: Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski, Emilio Gallicchio, Gianni De Fabritiis

Publikováno v: ArXiv

The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary depending on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ebbde3b34325e741a97ba4af1c3f617

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Cosolvent and dynamic effects in binding pocket search by docking simulations

Autor: Juan J. Nogueira, Francesc Sabanés Zariquiey, P. Bernát Szabó

Publikováno v: Journal of Chemical Information and Modeling
Biblos-e Archivo. Repositorio Institucional de la UAM
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The lack of conformational sampling in virtual screening projects can lead to inefficient results because many of the potential drugs may not be able to bind to the target protein during the static docking simulations. Here, we performed ensemble doc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78748cc0b42d46a2ff926de4e3aa5a99
https://hdl.handle.net/10486/704574

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Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

Autor: João V de Souza, Francesc Sabanés Zariquiey, Agnieszka K. Bronowska

Publikováno v: International Journal of Molecular Sciences, Vol 21, Iss 6166, p 6166 (2020)
International Journal of Molecular Sciences
Volume 21
Issue 17

Intrinsically disordered proteins (IDPs) are molecules without a fixed tertiary structure, exerting crucial roles in cellular signalling, growth and molecular recognition events. Due to their high plasticity, IDPs are very challenging in experimental

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6d17c46de5d95f9397cec6bf42d4940
https://doi.org/10.26434/chemrxiv.7706867.v1

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Cosolvent Analysis Toolkit (CAT): A Robust Hotspot Identification Platform for Cosolvent Simulations of Proteins to Expand the Druggable Proteome

Autor: Francesc Sabanés Zariquiey, Joao Victor de Souza Cunha, Agnieszka K. Bronowska

Publikováno v: Scientific Reports, Vol 9, Iss 1, Pp 1-14 (2019)
Scientific Reports

Cosolvent Molecular Dynamics (MD) simulations are increasingly popular techniques developed for prediction and characterization of allosteric and cryptic binding sites, which can be rendered “druggable” by small molecule ligands. Despite their co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ffca20304a0ce815ea718de2bf91d60
https://doi.org/10.26434/chemrxiv.7703540

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