139 related articles for article (PubMed ID: 17530839)
1. Automatic perception of organic molecules based on essential structural information.
Zhao Y; Cheng T; Wang R
J Chem Inf Model; 2007; 47(4):1379-85. PubMed ID: 17530839
[TBL] [Abstract][Full Text] [Related]
2. Automatic atom type and bond type perception in molecular mechanical calculations.
Wang J; Wang W; Kollman PA; Case DA
J Mol Graph Model; 2006 Oct; 25(2):247-60. PubMed ID: 16458552
[TBL] [Abstract][Full Text] [Related]
3. Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates.
Kadukova M; Grudinin S
J Chem Inf Model; 2016 Aug; 56(8):1410-9. PubMed ID: 27405533
[TBL] [Abstract][Full Text] [Related]
4. On the perception of molecules from 3D atomic coordinates.
Labute P
J Chem Inf Model; 2005; 45(2):215-21. PubMed ID: 15807481
[TBL] [Abstract][Full Text] [Related]
5. HOUDINI: a new approach to computer-based structure generation.
Korytko A; Schulz KP; Madison MS; Munk ME
J Chem Inf Comput Sci; 2003; 43(5):1434-46. PubMed ID: 14502476
[TBL] [Abstract][Full Text] [Related]
6. Similarity by compression.
Melville JL; Riley JF; Hirst JD
J Chem Inf Model; 2007; 47(1):25-33. PubMed ID: 17238245
[TBL] [Abstract][Full Text] [Related]
7. Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds.
Estrada E; Molina E
J Mol Graph Model; 2006 Nov; 25(3):275-88. PubMed ID: 16487735
[TBL] [Abstract][Full Text] [Related]
8. [Structural disorder and conformation difference in the organic molecular crystals].
Lu Y; Wang S; Wu B; Zheng Q; Han G
Zhongguo Yi Xue Ke Xue Yuan Xue Bao; 1999 Aug; 21(4):288-92. PubMed ID: 12567452
[TBL] [Abstract][Full Text] [Related]
9. QSTR with extended topochemical atom indices. 10. Modeling of toxicity of organic chemicals to humans using different chemometric tools.
Roy K; Ghosh G
Chem Biol Drug Des; 2008 Nov; 72(5):383-94. PubMed ID: 19012574
[TBL] [Abstract][Full Text] [Related]
10. yaInChI: modified InChI string scheme for line notation of chemical structures.
Cho YS; No KT; Cho KH
SAR QSAR Environ Res; 2012; 23(3-4):237-55. PubMed ID: 22468774
[TBL] [Abstract][Full Text] [Related]
11. Applications of a HOUDINI-based structure elucidation system.
Schulz KP; Korytko A; Munk ME
J Chem Inf Comput Sci; 2003; 43(5):1447-56. PubMed ID: 14502477
[TBL] [Abstract][Full Text] [Related]
12. Metal-organic cooperative catalysis in C-H and C-C bond activation and its concurrent recovery.
Park YJ; Park JW; Jun CH
Acc Chem Res; 2008 Feb; 41(2):222-34. PubMed ID: 18247521
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. The protein fluorescence and structural toolkit: Database and programs for the analysis of protein fluorescence and structural data.
Shen C; Menon R; Das D; Bansal N; Nahar N; Guduru N; Jaegle S; Peckham J; Reshetnyak YK
Proteins; 2008 Jun; 71(4):1744-54. PubMed ID: 18175321
[TBL] [Abstract][Full Text] [Related]
15. A robust clustering method for chemical structures.
Stahl M; Mauser H; Tsui M; Taylor NR
J Med Chem; 2005 Jun; 48(13):4358-66. PubMed ID: 15974588
[TBL] [Abstract][Full Text] [Related]
16. Building a tree of knowledge: analysis of bitter molecules.
Rodgers S; Busch J; Peters H; Christ-Hazelhof E
Chem Senses; 2005 Sep; 30(7):547-57. PubMed ID: 16079246
[TBL] [Abstract][Full Text] [Related]
17. Structure-dependent response of a chemiluminescence nitrogen detector for organic compounds with adjacent nitrogen atoms connected by a single bond.
Yan B; Zhao J; Leopold K; Zhang B; Jiang G
Anal Chem; 2007 Jan; 79(2):718-26. PubMed ID: 17222042
[TBL] [Abstract][Full Text] [Related]
18. Classification of small molecules by two- and three-dimensional decomposition kernels.
Ceroni A; Costa F; Frasconi P
Bioinformatics; 2007 Aug; 23(16):2038-45. PubMed ID: 17550912
[TBL] [Abstract][Full Text] [Related]
19. Towards the automatic analysis of (1)H NMR spectra: Part 5. Confirmation of chemical structure with flow-NMR.
Griffiths L
Magn Reson Chem; 2006 Jan; 44(1):54-8. PubMed ID: 16329087
[TBL] [Abstract][Full Text] [Related]
20. Correct bond order assignment in a molecular framework using integer linear programming with application to molecules where only non-hydrogen atom coordinates are available.
Froeyen M; Herdewijn P
J Chem Inf Model; 2005; 45(5):1267-74. PubMed ID: 16180903
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
