3D shape-based analysis of cell line-specific compound response in cancers

Journal of Molecular Graphics and Modelling

Volumn 43, Issue , 2013, Pages 41-46

  He, Ningning ^a   Wang, Xiaoqi ^a   Kim, Nayoung ^a   Lim, Jong Seok ^a   Yoon, Sukjoon ^a  

^a Sookmyung Women's University   (South Korea)

Author keywords

3D shape similarity; Cancer drug sensitivity; Chemical similarity; NCI60 compounds; Structure activity relationship

Indexed keywords

3D SHAPE SIMILARITIES; CANCER DRUG; CHEMICAL SIMILARITY; NCI60 COMPOUNDS; STRUCTURE ACTIVITY RELATIONSHIPS;

CELL CULTURE; CELLS; DISEASES; SCAFFOLDS (BIOLOGY); THREE DIMENSIONAL COMPUTER GRAPHICS;

THREE DIMENSIONAL;

ANTINEOPLASTIC AGENT;

ANTINEOPLASTIC ACTIVITY; ARTICLE; CANCER CELL CULTURE; CELL LINEAGE; CYTOTOXICITY; GENOTYPE; HUMAN; HUMAN CELL; NEOPLASM; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION;

CELL LINE, TUMOR; DRUG DESIGN; HUMANS; MODELS, MOLECULAR; NEOPLASMS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84877817592     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.04.005     Document Type: Article

References (22)

1. D.S. Tan, M. Gerlinger, B.T. Teh, and C. Swanton Anti-cancer drug resistance: understanding the mechanisms through the use of integrative genomics and functional RNA interference European Journal of Cancer 46 2010 2166 2177
2. L. Xie, S.L. Kinnings, and P.E. Bourne Novel computational approaches to polypharmacology as a means to define responses to individual drugs Annual Review of Pharmacology and Toxicology 52 2012 361 379
3. N. Kim, N. He, C. Kim, F. Zhang, Y. Lu, and Q. Yu Systematic analysis of genotype-specific drug responses in cancer International Journal of Cancer 131 2012 2456 2464
4. J.M. Collins The NCI, developmental therapeutics program Clinical Advances in Hematology and Oncology 4 2006 271 273
5. F. Torrens Structural, chemical topological, electrotopological and electronic structure hypotheses Combinatorial Chemistry and High Throughput Screening 6 2003 801 809 (Pubitemid 38028489)
6. J. Choi, N. He, N. Kim, and S. Yoon Enrichment of virtual hits by progressive shape-matching and docking Journal of Molecular Graphics and Modelling 32 2012 82 88
7. H.S. Lee, J. Choi, I. Kufareva, R. Abagyan, A. Filikov, and Y. Yang Optimization of high throughput virtual screening by combining shape-matching and docking methods Journal of Infectious Disorders - Drug Targets 48 2008 489 497 (Pubitemid 351535418)
8. D.A. Scudiero, R.H. Shoemaker, K.D. Paull, A. Monks, S. Tierney, and T.H. Nofziger Evaluation of a soluble tetrazolium/formazan assay for cell growth and drug sensitivity in culture using human and other tumor cell lines Cancer Research 48 1988 4827 4833
9. R.P. Sheridan Finding multiactivity substructures by mining databases of drug-like compounds Journal of Chemical Information and Computer Science 43 2003 1037 1050
10. S.G. Vellay, N.E. Latimer, and G. Paillard Interactive text mining with Pipeline Pilot: a bibliographic web-based tool for PubMed Journal of Infectious Disorders - Drug Targets 9 2009 366 374
11. P.C. Hawkins, A.G. Skillman, G.L. Warren, B.A. Ellingson, and M.T. Stahl Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database Journal of Chemical Information and Modeling 50 2010 572 584
12. T.S. Rush III, J.A. Grant, L. Mosyak, and A. Nicholls A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction Journal of Medicinal Chemistry 48 2005 1489 1495 (Pubitemid 40364556)
13. M.H. Zweig, and G. Campbell Receiver-operating characteristic (ROC) plots: a fundamental evaluation tool in clinical medicine Clinical Chemistry 39 1993 561 577 (Pubitemid 23118304)
14. J.A. Hanley, and B.J. McNeil The meaning and use of the area under a receiver operating characteristic (ROC) curve Radiology 143 1982 29 36 (Pubitemid 12142173)
15. G. Aridoss, B. Zhou, D.L. Hermanson, N.P. Bleeker, and C. Xing Structure-activity relationship (SAR) study of ethyl 2-amino-6-(3,5- dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (CXL017) and the potential of the lead against multidrug resistance in cancer treatment Journal of Medicinal Chemistry 55 2012 5566 5581
16. D.G. Covell, R.L. Huang, and A. Wallqvist Anticancer medicines in development: assessment of bioactivity profiles within the National Cancer Institute anticancer screening data Molecular Cancer Therapeutics 6 2007 2261 2270 (Pubitemid 47294754)
17. C. Descoteaux, K. Brasseur, V. Leblanc, S. Parent, E. Asselin, and G. Berube SAR study of tyrosine-chlorambucil hybrid regioisomers; synthesis and biological evaluation against breast cancer cell lines Amino Acids 43 2012 923 935
18. C. Chen, L. Meng, X. Ma, K.W. Krausz, Y. Pommier, and J.R. Idle Urinary metabolite profiling reveals CYP1A2-mediated metabolism of NSC686288 (aminoflavone) Journal of Pharmacology and Experimental Therapeutics 318 2006 1330 1342 (Pubitemid 44268343)
19. T.D. Bradshaw, M.F. Stevens, and A.D. Westwell The discovery of the potent and selective antitumour agent 2-(4-amino-3-methylphenyl)benzothiazole (DF 203) and related compounds Current Medicinal Chemistry 8 2001 203 210 (Pubitemid 32409772)
20. Y.J. Lu, S.H. Yang, C.M. Chien, Y.H. Lin, X.W. Hu, and Z.Z. Wu Induction of G2/M phase arrest and apoptosis by a novel enediyne derivative, THDB, in chronic myeloid leukemia (HL-60) cells Toxicology In Vitro 21 2007 90 98
21. Z.Z. Wu, C.M. Chien, S.H. Yang, Y.H. Lin, X.W. Hu, and Y.J. Lu Induction of G2/M phase arrest and apoptosis by a novel enediyne derivative, THDA, in chronic myeloid leukemia (K562) cells Molecular and Cellular Biochemistry 292 2006 99 105
22. K.A. Marx, P. O'Neil, P. Hoffman, and M.L. Ujwal Data mining the NCI cancer cell line compound GI(50) values: identifying quinone subtypes effective against melanoma and leukemia cell classes Journal of Chemical Information and Computer Science 43 2003 1652 1667