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In silico prediction of new inhibitors for the nucleotide pool sanitizing enzyme, MTH1, using drug repurposing.
J Biomol Struct Dyn. 2018 Aug;36(10):2628-2636. doi: 10.1080/07391102.2017.1365013. Epub 2017 Sep 11.
J Biomol Struct Dyn. 2018.
PMID: 28818011
No abstract available.
Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method.
Sohraby F, Javaheri Moghadam M, Aliyar M, Aryapour H.
Sohraby F, et al. Among authors: javaheri moghadam m.
J Biomol Struct Dyn. 2022;40(23):12535-12545. doi: 10.1080/07391102.2021.1972839. Epub 2021 Sep 2.
J Biomol Struct Dyn. 2022.
PMID: 34472425
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A boosted unbiased molecular dynamics method for predicting ligands binding mechanisms: probing the binding pathway of dasatinib to Src-kinase.
Sohraby F, Javaheri Moghadam M, Aliyar M, Aryapour H.
Sohraby F, et al. Among authors: javaheri moghadam m.
Bioinformatics. 2020 Sep 15;36(18):4714-4720. doi: 10.1093/bioinformatics/btaa565.
Bioinformatics. 2020.
PMID: 32525544
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