155 related articles for article (PubMed ID: 32485047)
1. Using the Semiempirical Quantum Mechanics in Improving the Molecular Docking: A Case Study with CDK2.
Bagheri S; Behnejad H; Firouzi R; Karimi-Jafari MH
Mol Inform; 2020 Sep; 39(9):e2000036. PubMed ID: 32485047
[TBL] [Abstract][Full Text] [Related]
2. Improving protein-ligand docking results using the Semiempirical quantum mechanics: testing on the PDBbind 2016 core set.
Mohebbinia Z; Firouzi R; Karimi-Jafari MH
J Biomol Struct Dyn; 2024 Jan; ():1-11. PubMed ID: 38165642
[TBL] [Abstract][Full Text] [Related]
3. Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines.
Brahmkshatriya PS; Dobeš P; Fanfrlik J; Rezáç J; Paruch K; Bronowska A; Lepšík M; Hobza P
Curr Comput Aided Drug Des; 2013 Mar; 9(1):118-29. PubMed ID: 23157414
[TBL] [Abstract][Full Text] [Related]
4. Nonlinear scoring functions for similarity-based ligand docking and binding affinity prediction.
Brylinski M
J Chem Inf Model; 2013 Nov; 53(11):3097-112. PubMed ID: 24171431
[TBL] [Abstract][Full Text] [Related]
5. A flexible-protein molecular docking study of the binding of ruthenium complex compounds to PIM1, GSK-3β, and CDK2/Cyclin A protein kinases.
Liu Y; Agrawal NJ; Radhakrishnan R
J Mol Model; 2013 Jan; 19(1):371-82. PubMed ID: 22926267
[TBL] [Abstract][Full Text] [Related]
6. Protein structures in virtual screening: a case study with CDK2.
Thomas MP; McInnes C; Fischer PM
J Med Chem; 2006 Jan; 49(1):92-104. PubMed ID: 16392795
[TBL] [Abstract][Full Text] [Related]
7. Cross-docking study on InhA inhibitors: a combination of Autodock Vina and PM6-DH2 simulations to retrieve bio-active conformations.
Stigliani JL; Bernardes-Génisson V; Bernadou J; Pratviel G
Org Biomol Chem; 2012 Aug; 10(31):6341-9. PubMed ID: 22751934
[TBL] [Abstract][Full Text] [Related]
8. GWOVina: A grey wolf optimization approach to rigid and flexible receptor docking.
Wong KM; Tai HK; Siu SWI
Chem Biol Drug Des; 2021 Jan; 97(1):97-110. PubMed ID: 32679606
[TBL] [Abstract][Full Text] [Related]
9. Biased Docking for Protein-Ligand Pose Prediction.
Arcon JP; Turjanski AG; Martí MA; Forli S
Methods Mol Biol; 2021; 2266():39-72. PubMed ID: 33759120
[TBL] [Abstract][Full Text] [Related]
10. Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Pecina A; Brynda J; Vrzal L; Gnanasekaran R; Hořejší M; Eyrilmez SM; Řezáč J; Lepšík M; Řezáčová P; Hobza P; Majer P; Veverka V; Fanfrlík J
Chemphyschem; 2018 Apr; 19(7):873-879. PubMed ID: 29316128
[TBL] [Abstract][Full Text] [Related]
11. The Performance of Several Docking Programs at Reproducing Protein-Macrolide-Like Crystal Structures.
Castro-Alvarez A; Costa AM; Vilarrasa J
Molecules; 2017 Jan; 22(1):. PubMed ID: 28106755
[TBL] [Abstract][Full Text] [Related]
12. PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions.
Kumar SP
J Mol Graph Model; 2018 Jan; 79():194-212. PubMed ID: 29241118
[TBL] [Abstract][Full Text] [Related]
13. 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.
Ajani H; Jansa J; Köprülüoğlu C; Hobza P; Kryštof V; Lyčka A; Lepsik M
J Mol Recognit; 2018 Sep; 31(9):e2720. PubMed ID: 29687635
[TBL] [Abstract][Full Text] [Related]
14. AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility.
Ravindranath PA; Forli S; Goodsell DS; Olson AJ; Sanner MF
PLoS Comput Biol; 2015 Dec; 11(12):e1004586. PubMed ID: 26629955
[TBL] [Abstract][Full Text] [Related]
15. Docking with AutoDock4.
Bitencourt-Ferreira G; Pintro VO; de Azevedo WF
Methods Mol Biol; 2019; 2053():125-148. PubMed ID: 31452103
[TBL] [Abstract][Full Text] [Related]
16. Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein-Ligand Complexes in Cognate Docking.
Ajani H; Pecina A; Eyrilmez SM; Fanfrlík J; Haldar S; Řezáč J; Hobza P; Lepšík M
ACS Omega; 2017 Jul; 2(7):4022-4029. PubMed ID: 30023710
[TBL] [Abstract][Full Text] [Related]
17. Docking with GemDock.
Bitencourt-Ferreira G; de Azevedo WF
Methods Mol Biol; 2019; 2053():169-188. PubMed ID: 31452105
[TBL] [Abstract][Full Text] [Related]
18. Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors.
Tripathi SK; Muttineni R; Singh SK
J Theor Biol; 2013 Oct; 334():87-100. PubMed ID: 23727278
[TBL] [Abstract][Full Text] [Related]
19. Structural Basis of the Interaction of Cyclin-Dependent Kinase 2 with Roscovitine and Its Analogues Having Bioisosteric Central Heterocycles.
Nekardová M; Vymětalová L; Khirsariya P; Kováčová S; Hylsová M; Jorda R; Kryštof V; Fanfrlík J; Hobza P; Paruch K
Chemphyschem; 2017 Apr; 18(7):785-795. PubMed ID: 28128514
[TBL] [Abstract][Full Text] [Related]
20. Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.
Kadukova M; Grudinin S
J Comput Aided Mol Des; 2018 Jan; 32(1):151-162. PubMed ID: 28913782
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
