These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
174 related articles for article (PubMed ID: 26355717)
1. A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins. Spyrakis F; Benedetti P; Decherchi S; Rocchia W; Cavalli A; Alcaro S; Ortuso F; Baroni M; Cruciani G J Chem Inf Model; 2015 Oct; 55(10):2256-74. PubMed ID: 26355717 [TBL] [Abstract][Full Text] [Related]
2. The impact of molecular dynamics sampling on the performance of virtual screening against GPCRs. Tarcsay A; Paragi G; Vass M; Jójárt B; Bogár F; Keserű GM J Chem Inf Model; 2013 Nov; 53(11):2990-9. PubMed ID: 24116387 [TBL] [Abstract][Full Text] [Related]
3. Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility. Tian S; Sun H; Pan P; Li D; Zhen X; Li Y; Hou T J Chem Inf Model; 2014 Oct; 54(10):2664-79. PubMed ID: 25233367 [TBL] [Abstract][Full Text] [Related]
4. Protein flexibility in ligand docking and virtual screening to protein kinases. Cavasotto CN; Abagyan RA J Mol Biol; 2004 Mar; 337(1):209-25. PubMed ID: 15001363 [TBL] [Abstract][Full Text] [Related]
5. Molecular Dynamics as a Tool for Virtual Ligand Screening. Menchon G; Maveyraud L; Czaplicki G Methods Mol Biol; 2018; 1762():145-178. PubMed ID: 29594772 [TBL] [Abstract][Full Text] [Related]
6. A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α. Perricone U; Wieder M; Seidel T; Langer T; Padova A; Almerico AM; Tutone M ChemMedChem; 2017 Aug; 12(16):1399-1407. PubMed ID: 28135036 [TBL] [Abstract][Full Text] [Related]
7. Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. Wieder M; Garon A; Perricone U; Boresch S; Seidel T; Almerico AM; Langer T J Chem Inf Model; 2017 Feb; 57(2):365-385. PubMed ID: 28072524 [TBL] [Abstract][Full Text] [Related]
8. Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations. Offutt TL; Swift RV; Amaro RE J Chem Inf Model; 2016 Oct; 56(10):1923-1935. PubMed ID: 27662181 [TBL] [Abstract][Full Text] [Related]
9. Discovering New Casein Kinase 1d Inhibitors with an Innovative Molecular Dynamics Enabled Virtual Screening Workflow. Sciabola S; Benedetti P; D'Arrigo G; Torella R; Baroni M; Cruciani G; Spyrakis F ACS Med Chem Lett; 2019 Apr; 10(4):487-492. PubMed ID: 30996784 [TBL] [Abstract][Full Text] [Related]
10. An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features. De Paris R; Quevedo CV; Ruiz DD; Norberto de Souza O PLoS One; 2015; 10(7):e0133172. PubMed ID: 26218832 [TBL] [Abstract][Full Text] [Related]
11. Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering. Osguthorpe DJ; Sherman W; Hagler AT Chem Biol Drug Des; 2012 Aug; 80(2):182-93. PubMed ID: 22515569 [TBL] [Abstract][Full Text] [Related]
12. Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking. Huang SY; Zou X Proteins; 2007 Feb; 66(2):399-421. PubMed ID: 17096427 [TBL] [Abstract][Full Text] [Related]
13. Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigation. Gao C; Desaphy J; Vieth M J Comput Chem; 2017 Jun; 38(15):1229-1237. PubMed ID: 28419481 [TBL] [Abstract][Full Text] [Related]
14. Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles. Lans I; Palacio-Rodríguez K; Cavasotto CN; Cossio P J Comput Aided Mol Des; 2020 Oct; 34(10):1063-1077. PubMed ID: 32656619 [TBL] [Abstract][Full Text] [Related]
15. 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]