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Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines
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SYSNO 0475922 Title Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines Author(s) Hylsová, M. (CZ)
Carbain, B. (CZ)
Fanfrlík, Jindřich (UOCHB-X) [610/61] RID, ORCID
Musilová, L. (CZ)
Haldar, Susanta (UOCHB-X) [610/61] RID
Köprülüoglu, Cemal (UOCHB-X) [610/61] ORCID, RID
Ajani, Haresh (UOCHB-X) [610/61] ORCID, RID
Brahmkshatriya, Pathik (UOCHB-X) [610/61]
Jorda, Radek (UEB-Q) ORCID, RID
Kryštof, Vladimír (UEB-Q) RID, ORCID
Hobza, Pavel (UOCHB-X) [610/61] RID, ORCID
Echalier, A. (FR)
Paruch, K. (CZ)
Lepšík, Martin (UOCHB-X) [610/61] RID, ORCIDCorespondence/senior Paruch, K. - Korespondující autor
Lepšík, Martin - Korespondující autorSource Title European Journal of Medicinal Chemistry. Roč. 126, Jan 27 (2017), s. 1118-1128. - : Elsevier Document Type Článek v odborném periodiku Grant GA15-15264S GA ČR - Czech Science Foundation (CSF), CZ - Czech Republic GBP208/12/G016 GA ČR - Czech Science Foundation (CSF), CZ - Czech Republic Institutional support UOCHB-X - RVO:61388963 ; UEB-Q - RVO:61389030 Language eng Country FR Keywords cyclin-dependent kinase 2 * ATP-competitive type I inhibitors * pyrazolo[1,5-a]pyrimidine * quantum mechanical scoring * protein-ligand binding * molecular dynamics Cooperating institutions Masarykova univerzita v Brně (Czech Republic)
Univerzita Palackého v Olomouci (Czech Republic)Permanent Link http://hdl.handle.net/11104/0272505 File Download Size Commentary Version Access 2017_Hylsova_EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY_1118.pdf 1 1.7 MB Other open-access
Number of the records: 1