1164 related articles for article (PubMed ID: 17870536)
1. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
Ferrari AM; Degliesposti G; Sgobba M; Rastelli G
Bioorg Med Chem; 2007 Dec; 15(24):7865-77. PubMed ID: 17870536
[TBL] [Abstract][Full Text] [Related]
2. Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA.
Rastelli G; Del Rio A; Degliesposti G; Sgobba M
J Comput Chem; 2010 Mar; 31(4):797-810. PubMed ID: 19569205
[TBL] [Abstract][Full Text] [Related]
3. Mapping the binding site of a large set of quinazoline type EGF-R inhibitors using molecular field analyses and molecular docking studies.
Hou T; Zhu L; Chen L; Xu X
J Chem Inf Comput Sci; 2003; 43(1):273-87. PubMed ID: 12546563
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. E-novo: an automated workflow for efficient structure-based lead optimization.
Pearce BC; Langley DR; Kang J; Huang H; Kulkarni A
J Chem Inf Model; 2009 Jul; 49(7):1797-809. PubMed ID: 19552372
[TBL] [Abstract][Full Text] [Related]
6. Thiobarbiturates as sirtuin inhibitors: virtual screening, free-energy calculations, and biological testing.
Uciechowska U; Schemies J; Neugebauer RC; Huda EM; Schmitt ML; Meier R; Verdin E; Jung M; Sippl W
ChemMedChem; 2008 Dec; 3(12):1965-76. PubMed ID: 18985648
[TBL] [Abstract][Full Text] [Related]
7. Molecular dynamics investigation on a series of HIV protease inhibitors: assessing the performance of MM-PBSA and MM-GBSA approaches.
Srivastava HK; Sastry GN
J Chem Inf Model; 2012 Nov; 52(11):3088-98. PubMed ID: 23121465
[TBL] [Abstract][Full Text] [Related]
8. Binding estimation after refinement, a new automated procedure for the refinement and rescoring of docked ligands in virtual screening.
Rastelli G; Degliesposti G; Del Rio A; Sgobba M
Chem Biol Drug Des; 2009 Mar; 73(3):283-6. PubMed ID: 19207463
[TBL] [Abstract][Full Text] [Related]
9. A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors.
Hu L; Chen G; Chau RM
J Mol Graph Model; 2006 Jan; 24(4):244-53. PubMed ID: 16226911
[TBL] [Abstract][Full Text] [Related]
10. FlexE: efficient molecular docking considering protein structure variations.
Claussen H; Buning C; Rarey M; Lengauer T
J Mol Biol; 2001 Apr; 308(2):377-95. PubMed ID: 11327774
[TBL] [Abstract][Full Text] [Related]
11. A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase.
Steinbrecher T; Case DA; Labahn A
J Med Chem; 2006 Mar; 49(6):1837-44. PubMed ID: 16539369
[TBL] [Abstract][Full Text] [Related]
12. Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase.
Pearlman DA
J Med Chem; 2005 Dec; 48(24):7796-807. PubMed ID: 16302819
[TBL] [Abstract][Full Text] [Related]
13. Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design.
Pérez C; Pastor M; Ortiz AR; Gago F
J Med Chem; 1998 Mar; 41(6):836-52. PubMed ID: 9526559
[TBL] [Abstract][Full Text] [Related]
14. Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations.
Sotriffer CA; Krämer O; Klebe G
Proteins; 2004 Jul; 56(1):52-66. PubMed ID: 15162486
[TBL] [Abstract][Full Text] [Related]
15. Structure modeling, ligand binding, and binding affinity calculation (LR-MM-PBSA) of human heparanase for inhibition and drug design.
Zhou Z; Bates M; Madura JD
Proteins; 2006 Nov; 65(3):580-92. PubMed ID: 16972282
[TBL] [Abstract][Full Text] [Related]
16. Validation and use of the MM-PBSA approach for drug discovery.
Kuhn B; Gerber P; Schulz-Gasch T; Stahl M
J Med Chem; 2005 Jun; 48(12):4040-8. PubMed ID: 15943477
[TBL] [Abstract][Full Text] [Related]
17. Glycogen phosphorylase inhibitors: a free energy perturbation analysis of glucopyranose spirohydantoin analogues.
Archontis G; Watson KA; Xie Q; Andreou G; Chrysina ED; Zographos SE; Oikonomakos NG; Karplus M
Proteins; 2005 Dec; 61(4):984-98. PubMed ID: 16245298
[TBL] [Abstract][Full Text] [Related]
18. Molecular dynamics-solvated interaction energy studies of protein-protein interactions: the MP1-p14 scaffolding complex.
Cui Q; Sulea T; Schrag JD; Munger C; Hung MN; Naïm M; Cygler M; Purisima EO
J Mol Biol; 2008 Jun; 379(4):787-802. PubMed ID: 18479705
[TBL] [Abstract][Full Text] [Related]
19. Studies of the mechanism of selectivity of protein tyrosine phosphatase 1B (PTP1B) bidentate inhibitors using molecular dynamics simulations and free energy calculations.
Fang L; Zhang H; Cui W; Ji M
J Chem Inf Model; 2008 Oct; 48(10):2030-41. PubMed ID: 18831546
[TBL] [Abstract][Full Text] [Related]
20. Rapid estimation of relative protein-ligand binding affinities using a high-throughput version of MM-PBSA.
Brown SP; Muchmore SW
J Chem Inf Model; 2007; 47(4):1493-503. PubMed ID: 17518461
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
