106 related articles for article (PubMed ID: 19243168)
1. Simple idea to generate fragment and pharmacophore descriptors and their implications in chemical informatics.
Catana C
J Chem Inf Model; 2009 Mar; 49(3):543-8. PubMed ID: 19243168
[TBL] [Abstract][Full Text] [Related]
2. Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes.
Bonachéra F; Parent B; Barbosa F; Froloff N; Horvath D
J Chem Inf Model; 2006; 46(6):2457-77. PubMed ID: 17125187
[TBL] [Abstract][Full Text] [Related]
3. Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme.
Xue L; Godden JW; Stahura FL; Bajorath J
J Chem Inf Comput Sci; 2003; 43(4):1151-7. PubMed ID: 12870906
[TBL] [Abstract][Full Text] [Related]
4. SitePrint: three-dimensional pharmacophore descriptors derived from protein binding sites for family based active site analysis, classification, and drug design.
Arnold JR; Burdick KW; Pegg SC; Toba S; Lamb ML; Kuntz ID
J Chem Inf Comput Sci; 2004; 44(6):2190-8. PubMed ID: 15554689
[TBL] [Abstract][Full Text] [Related]
5. Flexophore, a new versatile 3D pharmacophore descriptor that considers molecular flexibility.
von Korff M; Freyss J; Sander T
J Chem Inf Model; 2008 Apr; 48(4):797-810. PubMed ID: 18393490
[TBL] [Abstract][Full Text] [Related]
6. How similar are similarity searching methods? A principal component analysis of molecular descriptor space.
Bender A; Jenkins JL; Scheiber J; Sukuru SC; Glick M; Davies JW
J Chem Inf Model; 2009 Jan; 49(1):108-19. PubMed ID: 19123924
[TBL] [Abstract][Full Text] [Related]
7. Combining pharmacophore fingerprints and PLS-discriminant analysis for virtual screening and SAR elucidation.
Askjaer S; Langgård M
J Chem Inf Model; 2008 Mar; 48(3):476-88. PubMed ID: 18281962
[TBL] [Abstract][Full Text] [Related]
8. Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.
Vogt M; Bajorath J
Chem Biol Drug Des; 2008 Jan; 71(1):8-14. PubMed ID: 18069988
[TBL] [Abstract][Full Text] [Related]
9. Electronic van der Waals surface property descriptors and genetic algorithms for developing structure-activity correlations in olfactory databases.
Lavine BK; Davidson CE; Breneman C; Katt W; Sundling CM
J Chem Inf Comput Sci; 2003; 43(6):1890-905. PubMed ID: 14632438
[TBL] [Abstract][Full Text] [Related]
10. Design and evaluation of bonded atom pair descriptors.
Ahmed HE; Vogt M; Bajorath J
J Chem Inf Model; 2010 Apr; 50(4):487-99. PubMed ID: 20232887
[TBL] [Abstract][Full Text] [Related]
11. Mold(2), molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics.
Hong H; Xie Q; Ge W; Qian F; Fang H; Shi L; Su Z; Perkins R; Tong W
J Chem Inf Model; 2008 Jul; 48(7):1337-44. PubMed ID: 18564836
[TBL] [Abstract][Full Text] [Related]
12. Parameterization and conformational sampling effects in pharmacophore multiplet searching.
Fox PC; Wolohan PR; Abrahamian E; Clark RD
J Chem Inf Model; 2008 Dec; 48(12):2326-34. PubMed ID: 19053520
[TBL] [Abstract][Full Text] [Related]
13. Chemical Descriptors Library (CDL): a generic, open source software library for chemical informatics.
Sykora VJ; Leahy DE
J Chem Inf Model; 2008 Oct; 48(10):1931-42. PubMed ID: 18803371
[TBL] [Abstract][Full Text] [Related]
14. PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints.
Yap CW
J Comput Chem; 2011 May; 32(7):1466-74. PubMed ID: 21425294
[TBL] [Abstract][Full Text] [Related]
15. Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces--a benchmark for neighborhood behavior assessment of different in silico similarity metrics.
Horvath D; Jeandenans C
J Chem Inf Comput Sci; 2003; 43(2):691-8. PubMed ID: 12653539
[TBL] [Abstract][Full Text] [Related]
16. Toward an ab initio fragment database for bioisosterism: dependence of QCT properties on level of theory, conformation, and chemical environment.
Devereux M; Popelier PL; McLay IM
J Comput Chem; 2009 Jun; 30(8):1300-18. PubMed ID: 19003976
[TBL] [Abstract][Full Text] [Related]
17. Descriptors you can count on? Normalized and filtered pharmacophore descriptors for virtual screening.
Good AC; Cho SJ; Mason JS
J Comput Aided Mol Des; 2004; 18(7-9):523-7. PubMed ID: 15729851
[TBL] [Abstract][Full Text] [Related]
18. Classification of multiway analytical data based on MOLMAP approach.
Ballabio D; Consonni V; Todeschini R
Anal Chim Acta; 2007 Dec; 605(2):134-46. PubMed ID: 18036376
[TBL] [Abstract][Full Text] [Related]
19. Using molecular fingerprint as descriptors in the QSPR study of lipophilicity.
Liu R; Zhou D
J Chem Inf Model; 2008 Mar; 48(3):542-9. PubMed ID: 18278892
[TBL] [Abstract][Full Text] [Related]
20. ISIDA Property-Labelled Fragment Descriptors.
Ruggiu F; Marcou G; Varnek A; Horvath D
Mol Inform; 2010 Dec; 29(12):855-68. PubMed ID: 27464350
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
