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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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| Опубликовано в: : | J Comput Aided Mol Des |
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| Главные авторы: | , , , , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Springer International Publishing
2021
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7904743/ https://ncbi.nlm.nih.gov/pubmed/33458809 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00371-5 |
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