Definition and Detection of Outliers in Chemical Space

Journal of Chemical Information and Modeling - Tập 48 Số 8 - Trang 1592-1601 - 2008
Mosè Casalegno1, Guido Sello1, Emilio Benfenati1
1IRFMN, Mario Negri Institute for Pharmacological Research, Via La Masa, 19, 20156 Milano, Italy, and Dipartimento di Chimica Organica e Industriale, Università degli Studi di Milano, Via Venezian 21, 20133 Milano, Italy

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Tài liệu tham khảo

Hodge J. V., 2004, Artif. Intell. Rev., 22, 85, 10.1023/B:AIRE.0000045502.10941.a9

Guha R., 2006, J. Chem. Inf. Model., 46, 1713, 10.1021/ci060013h

Leach R. A., 2000, Drug Discovery Today, 5, 326, 10.1016/S1359-6446(00)01516-6

Jorgensen W., 2004, Science, 303, 1813, 10.1126/science.1096361

Lyne P. D., 2002, Drug Discovery Today, 7, 1047, 10.1016/S1359-6446(02)02483-2

Guha R., 2006, J. Chem. Inf. Model., 46, 321, 10.1021/ci050403o

Netzeva T. I., 2005, ATLA, 33, 155

He L., 2005, J. Mol. Graphics Modell., 23, 503, 10.1016/j.jmgm.2005.03.003

Jaworska, J.; Nikolova-Jeliazkova, N.; Aldenberg, T.Review of methods for assessing the applicability domains of SARs and QSARs. Final report to the Joint Research Centre (Contract No. ECVA-CCR. 496575-Z). Part 1: Review of statistical methods for QSAR AD estimation by the training set, 2005. European Chemicals Bureau Web Site.http://ecb.jrc.it/documentation/(accessed Feb 8, 2008).

Furusjö E., 2006, Chemosphere, 63, 99, 10.1016/j.chemosphere.2005.07.002

Sheridan R. P., 2004, J. Chem. Inf. Comput. Sci., 44, 1912, 10.1021/ci049782w

Gombar V. K., 1996, J. Chem. Inf. Comput. Sci., 36, 1127, 10.1021/ci960028n

Xu Y. J., 2003, QSAR Comb. Sci., 22, 422, 10.1002/qsar.200390032

Cronin M. T. D., 2003, J. Mol. Struct. (Theochem), 622, 39, 10.1016/S0166-1280(02)00616-4

Verma R. P., 2005, Bioorg. Med. Chem., 13, 4597, 10.1016/j.bmc.2005.05.002

Cronin, M. T. D.; Sinks, G. D.; Schultz, T. W.InForecasting the Environmental Fate and Effects of Chemicals, 1st ed.Rainbow, P. S.; Hopkins, S. P.; Crane, M., Eds.Wiley:Chichester, England, 2001; pp111−113

Kirchner L. A., 1997, ATLA, 25, 359

Commission of the European Communities Proposal for a REGULATION OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL concerning the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH), establishing a European Chemicals Agency and amending Directive 1999/45/EC and Regulation (EC) {on Persistent Organic Pollutants}, 2003. European Union law Web Site.http://europa.eu/eur-lex/en/com/pdf/2003/com2003_0644en.html(accessed May 14, 2008).

Golbraikh A., 2000, J. Chem. Inf. Comput. Sci., 40, 414, 10.1021/ci990437u

Trepalin S. V., 2002, J. Chem. Inf. Comput. Sci., 42, 249, 10.1021/ci0100649

Jorgensen W., 2004, Science, 303, 1813, 10.1126/science.1096361

Agrafiotis D. K., 2001, J. Chem. Inf. Comput. Sci., 41, 156

Godden J. W., 2002, J. Chem. Inf. Comput. Sci., 42, 885, 10.1021/ci0203693

Schnur D., 1999, J. Chem. Inf. Comput. Sci., 39, 36, 10.1021/ci980138p

Vracko M., 2005, Curr. Comput.-Aided Drug Des., 1, 73, 10.2174/1573409052952224

Guha R., 2004, J. Mol. Graphics Modell., 23, 1, 10.1016/j.jmgm.2004.03.003

Schultz T. W., 2002, Chem. Res. Toxicol., 15, 1602, 10.1021/tx025589p

Gramatica P., 2003, Atmos. Environ., 37, 3115, 10.1016/S1352-2310(03)00293-0

Eriksson L., 2003, Environ. Health Perspect., 111, 1361, 10.1289/ehp.5758

Tong W., 2004, Environ. Health Perspect., 112, 1249

Jaworska J., 2005, Altern. Lab. Anim., 33, 445, 10.1177/026119290503300508

Plant C., 2006, Bioinformatics, 22, 981, 10.1093/bioinformatics/btl027

Bezdek J. C., 1981, Pattern Recognition with Fuzzy Objective Function Algorithms, 10.1007/978-1-4757-0450-1

Casalegno M., 2006, Chem. Res. Toxicol., 19, 1533, 10.1021/tx0601814

Holliday J. D., 2002, Comb. Chem. High Throughput Screening, 5, 155, 10.2174/1386207024607338

ECOTOX Database. US-EPA.http://cfpub.epa.gov/ecotox(accessed February 20, 2007) .

Benfenati E., 2007, Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes, 102

Sugimura T., 1997, Mutat. Res., 376, 211, 10.1016/S0027-5107(97)00045-6

Casalegno M., 2005, Chem. Res. Toxicol., 18, 740, 10.1021/tx049665v

Yu D., 2002, Knowl. Inf. Syst., 4, 387, 10.1007/s101150200013

Williams, G.; Baxter, R.; He, H.; Hawkins, S.; Gu, L.InA comparative study of RNN for outlier detection in data mining,Proceedings of the Second IEEE International Conference on Data Mining (ICDM’02), Maebashi City, Japan, 2002;IEEE Computer Society Press:Los Alamitos, 2002; pp709−712

Huang T., 2005, Computational Science — ICCS 2005, 979, 10.1007/11428831_122

Casalegno M., 2006, Int. Elect. J. Mol. Des., 5, 431

Maran U., 1999, Quant. Struct.-Act. Relat., 18, 3, 10.1002/(SICI)1521-3838(199901)18:1<03::AID-QSAR3>3.0.CO;2-P

Cash G. G., 2005, Mutat. Res., 585, 170, 10.1016/j.mrgentox.2005.05.001

Benigni R., 2000, Chem. Rev., 100, 3696, 10.1021/cr9901079

Martin T. M., 2001, Chem. Res. Toxicol., 14, 1378, 10.1021/tx0155045

Papa E., 2005, J. Chem. Inf. Model., 45, 1256, 10.1021/ci050212l