pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Journal of Medicinal Chemistry - Tập 58 Số 9 - Trang 4066-4072 - 2015
Douglas E. V. Pires1,2, Tom L. Blundell2, David B. Ascher2
1Centro de Pesquisas René Rachou, Fundação Oswaldo Cruz, Belo Horizonte 30190-002, Brazil
2Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Sanger Building, Cambridge, Cambridgshire CB2 1GA, U.K.

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Tài liệu tham khảo

Kola I., 2004, Nature Rev. Drug Discovery, 3, 711, 10.1038/nrd1470

Merlot C., 2010, Drug Discovery Today, 15, 16, 10.1016/j.drudis.2009.09.010

Eddershaw P. J., 2000, Drug Discovery Today, 5, 409, 10.1016/S1359-6446(00)01540-3

Li A. P., 2001, Drug Discovery Today, 6, 357, 10.1016/S1359-6446(01)01712-3

Lin J., 2003, Curr. Top. Med. Chem., 3, 1125, 10.2174/1568026033452096

Thompson T. N., 2000, Curr. Drug Metab., 1, 215, 10.2174/1389200003339018

Lipinski C. A., 2001, Adv. Drug Delivery Rev., 46, 3, 10.1016/S0169-409X(00)00129-0

Baell J. B., 2010, J. Med. Chem., 53, 2719, 10.1021/jm901137j

Zhang M. Q., 2007, Curr. Opin. Biotechnol., 18, 478, 10.1016/j.copbio.2007.10.005

Muthas D., 2013, MedChemComm, 4, 1058, 10.1039/c3md00072a

Hughes J. D., 2008, Bioorg. Med. Chem. Lett., 18, 4872, 10.1016/j.bmcl.2008.07.071

Cumming J. G., 2013, Nature Rev. Drug Discovery, 12, 948, 10.1038/nrd4128

van de Waterbeemd H., 2003, Nature Rev. Drug Discovery, 2, 192, 10.1038/nrd1032

Obrezanova O., 2007, J. Chem. Inf. Model., 47, 1847, 10.1021/ci7000633

Khan M. T., 2010, Curr. Drug Metab., 11, 285, 10.2174/138920010791514306

Fröhlich H., 2006, QSAR Comb. Sci., 25, 317, 10.1002/qsar.200510135

Drwal M. N., 2014, Nucleic Acids Res., 42, W53, 10.1093/nar/gku401

Lill M. A., 2007, Drug Discovery Today, 12, 1013, 10.1016/j.drudis.2007.08.004

Moroy G., 2012, Drug Discovery Today, 17, 44, 10.1016/j.drudis.2011.10.023

Guner O. F., 2013, Curr. Top. Med. Chem., 13, 1327, 10.2174/15680266113139990037

Cao D., 2012, J. Chem. Inf. Model., 52, 1132, 10.1021/ci300112j

Cheng F., 2012, J. Chem. Inf. Model., 52, 3099, 10.1021/ci300367a

Matthews E. J., 2004, Current Drug Discovery Technol., 1, 61, 10.2174/1570163043484789

Obach R. S., 2008, Drug Metab. Dispos., 36, 1385, 10.1124/dmd.108.020479

Ahmed J., 2011, Nucleic Acids Res., 39, D1049, 10.1093/nar/gkq969

Schmidt U., 2009, Nucleic Acids Res., 37, D295, 10.1093/nar/gkn850

Miteva M. A., 2006, Nucleic Acids Res., 34, W738, 10.1093/nar/gkl065

Lim E., 2010, Nucleic Acids Res., 38, D781, 10.1093/nar/gkp934

Sun L. Z., 2002, Bioinformatics, 18, 1699, 10.1093/bioinformatics/18.12.1699

Moda T. L., 2008, Bioinformatics, 24, 2270, 10.1093/bioinformatics/btn415

Cheng F., 2012, J. Chem. Inf. Model., 52, 655, 10.1021/ci200622d

Cheng F., 2011, Chemosphere, 82, 1636, 10.1016/j.chemosphere.2010.11.043

Cheng F., 2011, J. Chem. Inf. Model., 51, 996, 10.1021/ci200028n

Cheng F., 2011, J. Chem. Inf. Model., 51, 2482, 10.1021/ci200317s

Shen J., 2010, J. Chem. Inf. Model., 50, 1034, 10.1021/ci100104j

Broccatelli F., 2011, J. Med. Chem., 54, 1740, 10.1021/jm101421d

Kazius J., 2005, J. Med. Chem., 48, 312, 10.1021/jm040835a

Takigawa I., 2013, Drug Discovery Today, 18, 50, 10.1016/j.drudis.2012.07.016

Rupp M., 2010, Mol. Inf., 29, 266, 10.1002/minf.200900080

da Silveira C. H., 2009, Proteins, 74, 727, 10.1002/prot.22187

Pires D. E., 2011, BMC Genomics, 12, S12, 10.1186/1471-2164-12-S4-S12

Pires D. E., 2013, Bioinformatics, 29, 855, 10.1093/bioinformatics/btt058

Pires D. E., 2014, Bioinformatics, 30, 335, 10.1093/bioinformatics/btt691

Pires D. E., 2014, Nucleic Acids Res., 42, W314, 10.1093/nar/gku411

Pires D. E., 2015, Nucleic Acids Res., 43, D387, 10.1093/nar/gku966

10.1038/ejhg.2015.60

10.1007/8904_2014_380

Johnson D. B., 1977, J. ACM, 24, 1, 10.1145/321992.321993

Patlewicz G., 2008, SAR QSAR Environ. Res., 19, 495, 10.1080/10629360802083871

Hou T., 2007, J. Chem. Inf. Model., 47, 208, 10.1021/ci600343x

10.1016/j.taap.2014.12.013

Berellini G., 2009, J. Med. Chem., 52, 4488, 10.1021/jm9004658

del Amo E. M., 2013, PloS One, 8, e74758, 10.1371/journal.pone.0074758

Suenderhauf C., 2012, Molecules, 17, 10429, 10.3390/molecules170910429

Yap C. W., 2006, J. Mol. Graphics Modell., 24, 383, 10.1016/j.jmgm.2005.10.004

Liu R., 2012, Chem. Res. Toxicol., 25, 2216, 10.1021/tx300279f

Mazzatorta P., 2008, J. Chem. Inf. Model., 48, 1949, 10.1021/ci8001974

Fourches D., 2010, Chem. Res. Toxicol., 23, 171, 10.1021/tx900326k

10.1016/j.taap.2014.12.014

Hanley J. A., 1982, Radiology, 143, 29, 10.1148/radiology.143.1.7063747

Chan L. J., 2015, Mol. Pharmaceutics, 12, 794, 10.1021/mp5006189

Kaminskas L. M., 2013, J. Controlled Release, 168, 200, 10.1016/j.jconrel.2013.03.006

Kaminskas L. M., 2015, Mol. Pharmaceutics, 12, 432, 10.1021/mp500531e

Landersdorfer C. B., 2015, J. Pharm. Sci., 104, 1848, 10.1002/jps.24412