256 related articles for article (PubMed ID: 19459698)
1. QM/MM as a tool in fragment based drug discovery. A cross-docking, rescoring study of kinase inhibitors.
Gleeson MP; Gleeson D
J Chem Inf Model; 2009 Jun; 49(6):1437-48. PubMed ID: 19459698
[TBL] [Abstract][Full Text] [Related]
2. QM methods in structure based design: utility in probing protein-ligand interactions.
Gleeson MP; Hannongbua S; Gleeson D
J Mol Graph Model; 2010 Dec; 29(4):507-17. PubMed ID: 21075029
[TBL] [Abstract][Full Text] [Related]
3. Investigation of MM-PBSA rescoring of docking poses.
Thompson DC; Humblet C; Joseph-McCarthy D
J Chem Inf Model; 2008 May; 48(5):1081-91. PubMed ID: 18465849
[TBL] [Abstract][Full Text] [Related]
4. Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diastereomer compounds.
Caballero J; Alzate-Morales JH; Vergara-Jaque A
J Chem Inf Model; 2011 Nov; 51(11):2920-31. PubMed ID: 22011048
[TBL] [Abstract][Full Text] [Related]
5. Rescoring ligand docking poses.
Zhong S; Zhang Y; Xiu Z
Curr Opin Drug Discov Devel; 2010 May; 13(3):326-34. PubMed ID: 20443166
[TBL] [Abstract][Full Text] [Related]
6. Cross-docking of inhibitors into CDK2 structures. 1.
Duca JS; Madison VS; Voigt JH
J Chem Inf Model; 2008 Mar; 48(3):659-68. PubMed ID: 18324799
[TBL] [Abstract][Full Text] [Related]
7. RosettaLigand docking with full ligand and receptor flexibility.
Davis IW; Baker D
J Mol Biol; 2009 Jan; 385(2):381-92. PubMed ID: 19041878
[TBL] [Abstract][Full Text] [Related]
8. Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment.
Zhang X; Wong SE; Lightstone FC
J Chem Inf Model; 2014 Jan; 54(1):324-37. PubMed ID: 24358939
[TBL] [Abstract][Full Text] [Related]
9. Improved lead-finding for kinase targets using high-throughput docking.
McInnes C
Curr Opin Drug Discov Devel; 2006 May; 9(3):339-47. PubMed ID: 16729730
[TBL] [Abstract][Full Text] [Related]
10. High-throughput virtual screening using quantum mechanical probes: discovery of selective kinase inhibitors.
Zhou T; Caflisch A
ChemMedChem; 2010 Jul; 5(7):1007-14. PubMed ID: 20540063
[TBL] [Abstract][Full Text] [Related]
11. QM/QM docking method based on the variational finite localized molecular orbital approximation.
Anisimov VM; Bugaenko VL
J Comput Chem; 2009 Apr; 30(5):784-98. PubMed ID: 18727154
[TBL] [Abstract][Full Text] [Related]
12. Fragment-based discovery of JAK-2 inhibitors.
Antonysamy S; Hirst G; Park F; Sprengeler P; Stappenbeck F; Steensma R; Wilson M; Wong M
Bioorg Med Chem Lett; 2009 Jan; 19(1):279-82. PubMed ID: 19019674
[TBL] [Abstract][Full Text] [Related]
13. Knowledge-based scoring functions in drug design. 1. Developing a target-specific method for kinase-ligand interactions.
Xue M; Zheng M; Xiong B; Li Y; Jiang H; Shen J
J Chem Inf Model; 2010 Aug; 50(8):1378-86. PubMed ID: 20681607
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. Protein-ligand docking accounting for receptor side chain and global flexibility in normal modes: evaluation on kinase inhibitor cross docking.
May A; Zacharias M
J Med Chem; 2008 Jun; 51(12):3499-506. PubMed ID: 18517186
[TBL] [Abstract][Full Text] [Related]
16. Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Hughes SJ; Millan DS; Kilty IC; Lewthwaite RA; Mathias JP; O'Reilly MA; Pannifer A; Phelan A; Stühmeier F; Baldock DA; Brown DG
Bioorg Med Chem Lett; 2011 Nov; 21(21):6586-90. PubMed ID: 21925880
[TBL] [Abstract][Full Text] [Related]
17. kinDOCK: a tool for comparative docking of protein kinase ligands.
Martin L; Catherinot V; Labesse G
Nucleic Acids Res; 2006 Jul; 34(Web Server issue):W325-9. PubMed ID: 16845019
[TBL] [Abstract][Full Text] [Related]
18. Receptor-based 3D-QSAR studies of checkpoint Wee1 kinase inhibitors.
Wichapong K; Lindner M; Pianwanit S; Kokpol S; Sippl W
Eur J Med Chem; 2009 Apr; 44(4):1383-95. PubMed ID: 18976834
[TBL] [Abstract][Full Text] [Related]
19. Virtual fragment docking by Glide: a validation study on 190 protein-fragment complexes.
Sándor M; Kiss R; Keseru GM
J Chem Inf Model; 2010 Jun; 50(6):1165-72. PubMed ID: 20459088
[TBL] [Abstract][Full Text] [Related]
20. Potential choline kinase inhibitors: a molecular modeling study of bis-quinolinium compounds.
Srivani P; Sastry GN
J Mol Graph Model; 2009 Feb; 27(6):676-88. PubMed ID: 19147382
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]