SiDock@home Налаштування

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SiDock@home

https://www.sidock.si/sidock/team_display.php?teamid=91 - сторінка команди Ukraine

SiDock@home is an international volunteer computing project aimed at drug discovery.

In our project, we are looking for ligands – small molecules that can successfully bind to protein targets and modulate a specific process that is crucial for the virus biochemistry. Based on molecular docking, the ideal ligand should be complementary in shape and properties to the binding site of the target biomolecule. However, the complementarity of small molecules is only one prerequisite for the use of a molecule as a drug.

Зараз проект рахує SARS-CoV-2 target RNA dependent RNA polymerase (RdRp)
https://www.sidock.si/sidock/forum_thread.php?id=229#1813

After doing initial studies on an established SARS-CoV-2 target RNA dependent RNA polymerase (RdRp), we are departing from protease studies and focus on RdRp along with additional NSP targets. Namely, RdRp (NSP12), is responsible for the transcription of viral genes and ultimately replication of the viral genome. The studied active site binds RNA and was previously studied in the context of remdesivir, galidesivir, molnupiravir and several other small molecules.

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Research progress

Target 11: corona_Sprot_delta_v1 (%) 43.585

Target 22: corona_RdRp_v2 (%) 79.845

Completed targets: corona_3CLpro_v3, corona_PLpro_v1, corona_PLpro_v2, corona_RdRp_v1, corona_Eprot_v1, corona_3CLpro_v4, corona_3CLpro_v5, corona_3CLpro_v6, corona_3CLpro_v7, corona_3CLpro_v8, corona_NSP14_MTase, corona_PLpro_v3, corona_PLpro_v4, corona_NSP14_7n0d_7n0b, corona_NSP16_v1, corona_Eprot_v2, corona_Eprot_v3, corona_NSP13_v1, corona_DHODH_v1, corona_TMPRSS2_v1