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.
289 related articles for article (PubMed ID: 21870862)
1. Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring. Sastry GM; Dixon SL; Sherman W J Chem Inf Model; 2011 Oct; 51(10):2455-66. PubMed ID: 21870862 [TBL] [Abstract][Full Text] [Related]
2. Unconventional 2D shape similarity method affords comparable enrichment as a 3D shape method in virtual screening experiments. Ebalunode JO; Zheng W J Chem Inf Model; 2009 Jun; 49(6):1313-20. PubMed ID: 19480404 [TBL] [Abstract][Full Text] [Related]
3. LigMatch: a multiple structure-based ligand matching method for 3D virtual screening. Kinnings SL; Jackson RM J Chem Inf Model; 2009 Sep; 49(9):2056-66. PubMed ID: 19685924 [TBL] [Abstract][Full Text] [Related]
4. Using consensus-shape clustering to identify promiscuous ligands and protein targets and to choose the right query for shape-based virtual screening. Pérez-Nueno VI; Ritchie DW J Chem Inf Model; 2011 Jun; 51(6):1233-48. PubMed ID: 21604699 [TBL] [Abstract][Full Text] [Related]
5. Efficient virtual screening using multiple protein conformations described as negative images of the ligand-binding site. Virtanen SI; Pentikäinen OT J Chem Inf Model; 2010 Jun; 50(6):1005-11. PubMed ID: 20504004 [TBL] [Abstract][Full Text] [Related]
6. Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods. Venkatraman V; Pérez-Nueno VI; Mavridis L; Ritchie DW J Chem Inf Model; 2010 Dec; 50(12):2079-93. PubMed ID: 21090728 [TBL] [Abstract][Full Text] [Related]
7. Comparative evaluation of 3D virtual ligand screening methods: impact of the molecular alignment on enrichment. Giganti D; Guillemain H; Spadoni JL; Nilges M; Zagury JF; Montes M J Chem Inf Model; 2010 Jun; 50(6):992-1004. PubMed ID: 20527883 [TBL] [Abstract][Full Text] [Related]
8. Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design. Zauhar RJ; Moyna G; Tian L; Li Z; Welsh WJ J Med Chem; 2003 Dec; 46(26):5674-90. PubMed ID: 14667221 [TBL] [Abstract][Full Text] [Related]
9. Novel method for generating structure-based pharmacophores using energetic analysis. Salam NK; Nuti R; Sherman W J Chem Inf Model; 2009 Oct; 49(10):2356-68. PubMed ID: 19761201 [TBL] [Abstract][Full Text] [Related]
10. Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening. Renner S; Schneider G J Med Chem; 2004 Sep; 47(19):4653-64. PubMed ID: 15341481 [TBL] [Abstract][Full Text] [Related]
11. Atom pair 2D-fingerprints perceive 3D-molecular shape and pharmacophores for very fast virtual screening of ZINC and GDB-17. Awale M; Reymond JL J Chem Inf Model; 2014 Jul; 54(7):1892-907. PubMed ID: 24988038 [TBL] [Abstract][Full Text] [Related]
12. 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]
13. FieldScreen: virtual screening using molecular fields. Application to the DUD data set. Cheeseright TJ; Mackey MD; Melville JL; Vinter JG J Chem Inf Model; 2008 Nov; 48(11):2108-17. PubMed ID: 18991371 [TBL] [Abstract][Full Text] [Related]
14. SABRE: ligand/structure-based virtual screening approach using consensus molecular-shape pattern recognition. Wei NN; Hamza A J Chem Inf Model; 2014 Jan; 54(1):338-46. PubMed ID: 24328054 [TBL] [Abstract][Full Text] [Related]
15. SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening. Liu X; Jiang H; Li H J Chem Inf Model; 2011 Sep; 51(9):2372-85. PubMed ID: 21819157 [TBL] [Abstract][Full Text] [Related]
16. Ultrafast shape recognition: evaluating a new ligand-based virtual screening technology. Ballester PJ; Finn PW; Richards WG J Mol Graph Model; 2009 Apr; 27(7):836-45. PubMed ID: 19188082 [TBL] [Abstract][Full Text] [Related]
17. Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors. Mizutani MY; Itai A J Med Chem; 2004 Sep; 47(20):4818-28. PubMed ID: 15369385 [TBL] [Abstract][Full Text] [Related]
18. Virtual screening for R-groups, including predicted pIC50 contributions, within large structural databases, using Topomer CoMFA. Cramer RD; Cruz P; Stahl G; Curtiss WC; Campbell B; Masek BB; Soltanshahi F J Chem Inf Model; 2008 Nov; 48(11):2180-95. PubMed ID: 18956863 [TBL] [Abstract][Full Text] [Related]