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.
2. Protein-ligand-based pharmacophores: generation and utility assessment in computational ligand profiling. Meslamani J; Li J; Sutter J; Stevens A; Bertrand HO; Rognan D J Chem Inf Model; 2012 Apr; 52(4):943-55. PubMed ID: 22480372 [TBL] [Abstract][Full Text] [Related]
3. Structure-based virtual screening of MT2 melatonin receptor: influence of template choice and structural refinement. Pala D; Beuming T; Sherman W; Lodola A; Rivara S; Mor M J Chem Inf Model; 2013 Apr; 53(4):821-35. PubMed ID: 23541165 [TBL] [Abstract][Full Text] [Related]
4. Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA. Greenidge PA; Kramer C; Mozziconacci JC; Sherman W J Chem Inf Model; 2014 Oct; 54(10):2697-717. PubMed ID: 25266271 [TBL] [Abstract][Full Text] [Related]
5. Beware of machine learning-based scoring functions-on the danger of developing black boxes. Gabel J; Desaphy J; Rognan D J Chem Inf Model; 2014 Oct; 54(10):2807-15. PubMed ID: 25207678 [TBL] [Abstract][Full Text] [Related]
6. Discovery of novel tubulin inhibitors via structure-based hierarchical virtual screening. Cao R; Liu M; Yin M; Liu Q; Wang Y; Huang N J Chem Inf Model; 2012 Oct; 52(10):2730-40. PubMed ID: 22992059 [TBL] [Abstract][Full Text] [Related]
7. Molecular dynamics-based virtual screening: accelerating the drug discovery process by high-performance computing. Ge H; Wang Y; Li C; Chen N; Xie Y; Xu M; He Y; Gu X; Wu R; Gu Q; Zeng L; Xu J J Chem Inf Model; 2013 Oct; 53(10):2757-64. PubMed ID: 24001302 [TBL] [Abstract][Full Text] [Related]
8. Identification of new Fyn kinase inhibitors using a FLAP-based approach. Poli G; Tuccinardi T; Rizzolio F; Caligiuri I; Botta L; Granchi C; Ortore G; Minutolo F; Schenone S; Martinelli A J Chem Inf Model; 2013 Oct; 53(10):2538-47. PubMed ID: 24001328 [TBL] [Abstract][Full Text] [Related]
9. How far can virtual screening take us in drug discovery? Kar S; Roy K Expert Opin Drug Discov; 2013 Mar; 8(3):245-61. PubMed ID: 23330660 [TBL] [Abstract][Full Text] [Related]
10. Ligand aligning method for molecular docking: alignment of property-weighted vectors. Joung JY; Nam KY; Cho KH; No KT J Chem Inf Model; 2012 Apr; 52(4):984-95. PubMed ID: 22471323 [TBL] [Abstract][Full Text] [Related]
11. Charting a Path to Success in Virtual Screening. Forli S Molecules; 2015 Oct; 20(10):18732-58. PubMed ID: 26501243 [TBL] [Abstract][Full Text] [Related]
12. Structure-based virtual screening for novel ligands. Pitt WR; Calmiano MD; Kroeplien B; Taylor RD; Turner JP; King MA Methods Mol Biol; 2013; 1008():501-19. PubMed ID: 23729265 [TBL] [Abstract][Full Text] [Related]
13. New strategy for receptor-based pharmacophore query construction: a case study for 5-HT₇ receptor ligands. Kurczab R; Bojarski AJ J Chem Inf Model; 2013 Dec; 53(12):3233-43. PubMed ID: 24245803 [TBL] [Abstract][Full Text] [Related]
14. Virtual screening data fusion using both structure- and ligand-based methods. Svensson F; Karlén A; Sköld C J Chem Inf Model; 2012 Jan; 52(1):225-32. PubMed ID: 22148635 [TBL] [Abstract][Full Text] [Related]
15. Structure-based computational approaches for small-molecule modulation of protein-protein interactions. Xu D; Wang B; Meroueh SO Methods Mol Biol; 2015; 1278():77-92. PubMed ID: 25859944 [TBL] [Abstract][Full Text] [Related]
16. Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing. Riniker S; Fechner N; Landrum GA J Chem Inf Model; 2013 Nov; 53(11):2829-36. PubMed ID: 24171408 [TBL] [Abstract][Full Text] [Related]
17. An integrated virtual screening approach for VEGFR-2 inhibitors. Zhang Y; Yang S; Jiao Y; Liu H; Yuan H; Lu S; Ran T; Yao S; Ke Z; Xu J; Xiong X; Chen Y; Lu T J Chem Inf Model; 2013 Dec; 53(12):3163-77. PubMed ID: 24266594 [TBL] [Abstract][Full Text] [Related]
18. In silico fragment-based drug discovery: setup and validation of a fragment-to-lead computational protocol using S4MPLE. Hoffer L; Renaud JP; Horvath D J Chem Inf Model; 2013 Apr; 53(4):836-51. PubMed ID: 23537132 [TBL] [Abstract][Full Text] [Related]
19. Importance of the pharmacological profile of the bound ligand in enrichment on nuclear receptors: toward the use of experimentally validated decoy ligands. Lagarde N; Zagury JF; Montes M J Chem Inf Model; 2014 Oct; 54(10):2915-44. PubMed ID: 25250508 [TBL] [Abstract][Full Text] [Related]