161 related articles for article (PubMed ID: 16995717)
1. Unsupervised 3D ring template searching as an ideas generator for scaffold hopping: use of the LAMDA, RigFit, and field-based similarity search (FBSS) methods.
Bohl M; Loeprecht B; Wendt B; Heritage T; Richmond NJ; Willett P
J Chem Inf Model; 2006; 46(5):1882-90. PubMed ID: 16995717
[TBL] [Abstract][Full Text] [Related]
2. Virtual screening and scaffold hopping based on GRID molecular interaction fields.
Ahlström MM; Ridderström M; Luthman K; Zamora I
J Chem Inf Model; 2005; 45(5):1313-23. PubMed ID: 16180908
[TBL] [Abstract][Full Text] [Related]
3. A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes.
Jenkins JL; Glick M; Davies JW
J Med Chem; 2004 Dec; 47(25):6144-59. PubMed ID: 15566286
[TBL] [Abstract][Full Text] [Related]
4. Searching for pharmacophoric patterns in databases of three-dimensional chemical structures.
Willett P
J Mol Recognit; 1995; 8(5):290-303. PubMed ID: 8619950
[TBL] [Abstract][Full Text] [Related]
5. Scaffold hopping using clique detection applied to reduced graphs.
Barker EJ; Buttar D; Cosgrove DA; Gardiner EJ; Kitts P; Willett P; Gillet VJ
J Chem Inf Model; 2006; 46(2):503-11. PubMed ID: 16562978
[TBL] [Abstract][Full Text] [Related]
6. New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching.
Hert J; Willett P; Wilton DJ; Acklin P; Azzaoui K; Jacoby E; Schuffenhauer A
J Chem Inf Model; 2006; 46(2):462-70. PubMed ID: 16562973
[TBL] [Abstract][Full Text] [Related]
7. Representation of chemical information in OASIS centralized 3D database for existing chemicals.
Nikolov N; Grancharov V; Stoyanova G; Pavlov T; Mekenyan O
J Chem Inf Model; 2006; 46(6):2537-51. PubMed ID: 17125194
[TBL] [Abstract][Full Text] [Related]
8. A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCS.
Moffat K; Gillet VJ; Whittle M; Bravi G; Leach AR
J Chem Inf Model; 2008 Apr; 48(4):719-29. PubMed ID: 18351728
[TBL] [Abstract][Full Text] [Related]
9. SHOP: scaffold HOPping by GRID-based similarity searches.
Bergmann R; Linusson A; Zamora I
J Med Chem; 2007 May; 50(11):2708-17. PubMed ID: 17489578
[TBL] [Abstract][Full Text] [Related]
10. Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations.
Maass P; Schulz-Gasch T; Stahl M; Rarey M
J Chem Inf Model; 2007; 47(2):390-9. PubMed ID: 17305328
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. How do 2D fingerprints detect structurally diverse active compounds? Revealing compound subset-specific fingerprint features through systematic selection.
Heikamp K; Bajorath J
J Chem Inf Model; 2011 Sep; 51(9):2254-65. PubMed ID: 21793563
[TBL] [Abstract][Full Text] [Related]
13. PhAST: pharmacophore alignment search tool.
Hähnke V; Hofmann B; Grgat T; Proschak E; Steinhilber D; Schneider G
J Comput Chem; 2009 Apr; 30(5):761-71. PubMed ID: 18727161
[TBL] [Abstract][Full Text] [Related]
14. SHOP: receptor-based scaffold HOPping by GRID-based similarity searches.
Bergmann R; Liljefors T; Sørensen MD; Zamora I
J Chem Inf Model; 2009 Mar; 49(3):658-69. PubMed ID: 19265417
[TBL] [Abstract][Full Text] [Related]
15. Structure-based pharmacophore of COX-2 selective inhibitors and identification of original lead compounds from 3D database searching method.
Michaux C; de Leval X; Julémont F; Dogné JM; Pirotte B; Durant F
Eur J Med Chem; 2006 Dec; 41(12):1446-55. PubMed ID: 17030482
[TBL] [Abstract][Full Text] [Related]
16. Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces.
Boehm M; Wu TY; Claussen H; Lemmen C
J Med Chem; 2008 Apr; 51(8):2468-80. PubMed ID: 18380426
[TBL] [Abstract][Full Text] [Related]
17. ErG: 2D pharmacophore descriptions for scaffold hopping.
Stiefl N; Watson IA; Baumann K; Zaliani A
J Chem Inf Model; 2006; 46(1):208-20. PubMed ID: 16426057
[TBL] [Abstract][Full Text] [Related]
18. A protein relational database and protein family knowledge bases to facilitate structure-based design analyses.
Mobilio D; Walker G; Brooijmans N; Nilakantan R; Denny RA; Dejoannis J; Feyfant E; Kowticwar RK; Mankala J; Palli S; Punyamantula S; Tatipally M; John RK; Humblet C
Chem Biol Drug Des; 2010 Aug; 76(2):142-53. PubMed ID: 20629978
[TBL] [Abstract][Full Text] [Related]
19. Protein structural similarity search by Ramachandran codes.
Lo WC; Huang PJ; Chang CH; Lyu PC
BMC Bioinformatics; 2007 Aug; 8():307. PubMed ID: 17716377
[TBL] [Abstract][Full Text] [Related]
20. Database similarity searches.
Plewniak F
Methods Mol Biol; 2008; 484():361-78. PubMed ID: 18592192
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
