WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors

Here we present WIDOCK, a virtual screening protocol that supports the selection of diverse electrophiles as covalent inhibitors by incorporating ligand reactivity towards cysteine residues into AutoDock4. WIDOCK applies the reactive docking method (Backus et al. in Nature 534:570–574, 2016) and ext...

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Detalles Bibliográficos
Autores principales: Scarpino, Andrea, Petri, László, Knez, Damijan, Imre, Tímea, Ábrányi-Balogh, Péter, Ferenczy, György G., Gobec, Stanislav, Keserű, György M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7904743/
https://www.ncbi.nlm.nih.gov/pubmed/33458809
http://dx.doi.org/10.1007/s10822-020-00371-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7904743/
https://www.ncbi.nlm.nih.gov/pubmed/33458809
http://dx.doi.org/10.1007/s10822-020-00371-5

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