Search results
- 1.0531546 - ÚOCHB 2021 RIV DE eng J - Journal Article
Pecina, Adam - Eyrilmez, Saltuk M. - Köprülüoglu, Cemal - Miriyala, Vijay Madhav - Lepšík, Martin - Fanfrlík, Jindřich - Řezáč, Jan - Hobza, Pavel
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design.
ChemPlusChem. Roč. 85, č. 11 (2020), s. 2362-2371. ISSN 2192-6506. E-ISSN 2192-6506
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : in silico drug design * protein-ligand binding * quantum mechanics * semiempirical methods * virtual screening
OECD category: Physical chemistry
Impact factor: 2.863, year: 2020
Method of publishing: Limited access
https://doi.org/10.1002/cplu.202000120
Permanent Link: http://hdl.handle.net/11104/0310179 - 2.0523373 - ÚOCHB 2021 RIV GB eng J - Journal Article
Köprülüoglu, Cemal - Dejmek, Milan - Šála, Michal - Ajani, Haresh - Hřebabecký, Hubert - Fanfrlík, Jindřich - Jorda, Radek - Dračínský, Martin - Procházková, Eliška - Šácha, Pavel - Kryštof, Vladimír - Hobza, Pavel - Lepšík, Martin - Nencka, Radim
Optimization of norbornyl-based carbocyclic nucleoside analogs as cyclin-dependent kinase 2 inhibitors.
Journal of Molecular Recognition. Roč. 33, č. 8 (2020), č. článku e2842. ISSN 0952-3499. E-ISSN 1099-1352
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963 ; RVO:61389030
Keywords : ATP-competitive type I inhibitors * cyclin-dependent kinase 2 * protein-ligand binding * quantum mechanical scoring
OECD category: Physical chemistry
Impact factor: 2.137, year: 2020
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/abs/10.1002/jmr.2842
Permanent Link: http://hdl.handle.net/11104/0307732 - 3.0492387 - ÚOCHB 2019 RIV GB eng J - Journal Article
Ajani, Haresh - Jansa, J. - Köprülüoglu, Cemal - Hobza, Pavel - Kryštof, Vladimír - Lyčka, A. - Lepšík, Martin
Imidazo[1,2-c]pyrimidin-5(6H)-one as a novel core of cyclin-dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring.
Journal of Molecular Recognition. Roč. 31, č. 9 (2018), č. článku e2720. ISSN 0952-3499. E-ISSN 1099-1352
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963 ; RVO:61389030
Keywords : binding mode * physics-based scoring * protein-ligand binding
OECD category: Biophysics
Impact factor: 1.919, year: 2018
Permanent Link: http://hdl.handle.net/11104/0285946 - 4.0475922 - ÚOCHB 2018 RIV FR eng J - Journal Article
Hylsová, M. - Carbain, B. - Fanfrlík, Jindřich - Musilová, L. - Haldar, Susanta - Köprülüoglu, Cemal - Ajani, Haresh - Brahmkshatriya, Pathik - Jorda, Radek - Kryštof, Vladimír - Hobza, Pavel - Echalier, A. - Paruch, K. - Lepšík, Martin
Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
European Journal of Medicinal Chemistry. Roč. 126, Jan 27 (2017), s. 1118-1128. ISSN 0223-5234. E-ISSN 1768-3254
R&D Projects: GA ČR(CZ) GA15-15264S; GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963 ; RVO:61389030
Keywords : cyclin-dependent kinase 2 * ATP-competitive type I inhibitors * pyrazolo[1,5-a]pyrimidine * quantum mechanical scoring * protein-ligand binding * molecular dynamics
OECD category: Organic chemistry
Impact factor: 4.816, year: 2017
Permanent Link: http://hdl.handle.net/11104/0272505File Download Size Commentary Version Access 2017_Hylsova_EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY_1118.pdf 1 1.7 MB Other open-access - 5.0095922 - ÚMCH 2008 RIV eng U - Conference, Workshop Arrangement
Dohnálek, Jan - Dušková, Jarmila - Kolenko, Petr
Teach-SG meeting: Biological macromolecules and their ligands.
[Výukové SG setkání: Biologické makromolekuly a jejich ligandy.]
[Prague, 10.06.2007-11.06.2007, (W-WRD 20/12)]
Grant - others:FP6-2005-LIFESCIHEALTH-6(EU) N LSSG-CT-2007-037198
Institutional research plan: CEZ:AV0Z40500505
Source of funding: R - Framework programmes of European Commission
Keywords : crystallography * crystal structure * protein-ligand binding
Subject RIV: CE - Biochemistry
Permanent Link: http://hdl.handle.net/11104/0155401