Selick HE, Beresford AP, Tarbit MH: The emerging importance of predictive ADME simulation in drug discovery. Drug Discov Today 2002, 7(2):109–116. 10.1016/S1359-6446(01)02100-6
Article
PubMed
Google Scholar
Kubinyi H: Drug research: myths, hype and reality. Nat Rev Drug Discov 2003, 2(8):665–668. 10.1038/nrd1156
Article
CAS
PubMed
Google Scholar
Lyne PD: Structure-based virtual screening: an overview. Drug Discov Today 2002, 7(20):1047–1055. 10.1016/S1359-6446(02)02483-2
Article
CAS
PubMed
Google Scholar
Oprea TI, Davis AM, Teague SJ, Leeson PD: Is there a difference between leads and drugs? A historical perspective. J Chem Inf Comput Sci 2001, 41(5):1308–1315.
Article
CAS
PubMed
Google Scholar
Teague SJ, Davis AM, Leeson PD, Oprea T: The Design of Leadlike Combinatorial Libraries. Angew Chem Int Ed Engl 1999, 38(24):3743–3748. 10.1002/(SICI)1521-3773(19991216)38:24<3743::AID-ANIE3743>3.0.CO;2-U
Article
CAS
PubMed
Google Scholar
Beresford AP, Segall M, Tarbit MH: In silico prediction of ADME properties: are we making progress? Curr Opin Drug Discov Devel 2004, 7(1):36–42.
CAS
PubMed
Google Scholar
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2001, 46(1–3):3–26. 10.1016/S0169-409X(00)00129-0
Article
CAS
PubMed
Google Scholar
Veber DF, Johnson SR, Cheng HY, Smith BR, Ward KW, Kopple KD: Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem 2002, 45(12):2615–2623. 10.1021/jm020017n
Article
CAS
PubMed
Google Scholar
Oprea TI: Property distribution of drug-related chemical databases. J Comput Aided Mol Des 2000, 14(3):251–264. 10.1023/A:1008130001697
Article
CAS
PubMed
Google Scholar
Miteva MA, Violas S, Montes M, Gomez D, Tuffery P, Villoutreix BO: FAF-Drugs: free ADME/tox filtering of compound collections. Nucleic Acids Res 2006, (34 Web Server):W738–744. 10.1093/nar/gkl065
Egan WJ, Merz KM Jr, Baldwin JJ: Prediction of drug absorption using multivariate statistics. J Med Chem 2000, 43(21):3867–3877. 10.1021/jm000292e
Article
CAS
PubMed
Google Scholar
Rishton GM: Reactive compounds and in vitro fake positives in HTS. Drug Discov Today 1997, 2(9):382–384. 10.1016/S1359-6446(97)01083-0
Article
CAS
Google Scholar
Rishton GM: Nonleadlikeness and leadlikeness in biochemical screening. Drug Discov Today 2003, 8(2):86–96. 10.1016/S1359644602025722
Article
CAS
PubMed
Google Scholar
Roche O, Schneider P, Zuegge J, Guba W, Kansy M, Alanine A, Bleicher K, Danel F, Gutknecht EM, Rogers-Evans M, et al.: Development of a virtual screening method for identification of "frequent hitters" in compound libraries. J Med Chem 2002, 45(1):137–142. 10.1021/jm010934d
Article
CAS
PubMed
Google Scholar
McGovern SL, Helfand BT, Feng B, Shoichet BK: A specific mechanism of nonspecific inhibition. J Med Chem 2003, 46(20):4265–4272. 10.1021/jm030266r
Article
CAS
PubMed
Google Scholar
Seidler J, McGovern SL, Doman TN, Shoichet BK: Identification and prediction of promiscuous aggregating inhibitors among known drugs. J Med Chem 2003, 46(21):4477–4486. 10.1021/jm030191r
Article
CAS
PubMed
Google Scholar
Sirois S, Hatzakis G, Wei D, Du Q, Chou KC: Assessment of chemical libraries for their druggability. Comput Biol Chem 2005, 29(1):55–67. 10.1016/j.compbiolchem.2004.11.003
Article
CAS
PubMed
Google Scholar
Hann M, Hudson B, Lewell X, Lifely R, Miller L, Ramsden N: Strategic pooling of compounds for high-throughput screening. J Chem Inf Comput Sci 1999, 39(5):897–902.
Article
CAS
PubMed
Google Scholar
Pearce BC, Sofia MJ, Good AC, Drexler DM, Stock DA: An empirical process for the design of high-throughput screening deck filters. J Chem Inf Model 2006, 46(3):1060–1068. 10.1021/ci050504m
Article
CAS
PubMed
Google Scholar
O'Boyle NM, Morley C, Hutchison GR: Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit. Chem Cent J 2008, 2: 5. 10.1186/1752-153X-2-5
Article
PubMed Central
PubMed
Google Scholar
OpenBabel: Open Babel 2.1.1. Open Babel 2.1.1 edn 2008. [http://openbabel.org/wiki/Main_Page]
Google Scholar
Daylight Chemical Information Systems Inc: SMARTS – A Language for Describing Molecular Patterns. 120 Vantis – Suite 550 – Aliso Viejo, CA 92656 2007.
Google Scholar
Ertl P, Rohde B, Selzer P: Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. J Med Chem 2000, 43(20):3714–3717. 10.1021/jm000942e
Article
CAS
PubMed
Google Scholar
McGovern SL, Caselli E, Grigorieff N, Shoichet BK: A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J Med Chem 2002, 45(8):1712–1722. 10.1021/jm010533y
Article
CAS
PubMed
Google Scholar
Wildman SA, Crippen CG: Prediction of physicochemical parameters by atomic contributions. J Chem Inf Comput Sci 1999, 39: 868–873.
Article
CAS
Google Scholar
Wang R: Calculating partition coefficient by atom-additive method. Perspectives in Drug Discovery and Design 2000, 19: 47–66. 10.1023/A:1008763405023
Article
CAS
Google Scholar
SD File formatMDL – Symix; 2007. [http://www.mdl.com/downloads/public/ctfile/ctfile.pdf]
ChemBridge2008. [http://www.chembridge.com/collected-screening-libraries.html]
Gultekin F, Hicyilmaz H: Renal deterioration caused by carcinogens as a consequence of free radical mediated tissue damage: a review of the protective action of melatonin. Arch Toxicol 2007, 81(10):675–681. 10.1007/s00204-007-0242-1
Article
CAS
PubMed
Google Scholar
Metosh-Dickey CA, Mason RP, Winston GW: Nitroarene reduction and generation of free radicals by cell-free extracts of wild-type, and nitroreductase-deficient and -enriched Salmonella typhimurium strains used in the umu gene induction assay. Toxicol Appl Pharmacol 1999, 154(2):126–134. 10.1006/taap.1998.8573
Article
CAS
PubMed
Google Scholar
Boelsterli UA, Ho HK, Zhou S, Leow KY: Bioactivation and hepatotoxicity of nitroaromatic drugs. Curr Drug Metab 2006, 7(7):715–727. 10.2174/138920006778520606
Article
CAS
PubMed
Google Scholar
Tafazoli S, Mashregi M, O'Brien PJ: Role of hydrazine in isoniazid-induced hepatotoxicity in a hepatocyte inflammation model. Toxicol Appl Pharmacol 2008, 229(1):94–101. 10.1016/j.taap.2008.01.002
Article
CAS
PubMed
Google Scholar
Neumann HG: Aromatic amines in experimental cancer research: tissue-specific effects, an old problem and new solutions. Crit Rev Toxicol 2007, 37(3):211–236. 10.1080/10408440601028603
Article
CAS
PubMed
Google Scholar
Walraven JM, Trent JO, Hein DW: Structure-function analyses of single nucleotide polymorphisms in human N-acetyltransferase 1. Drug Metab Rev 2008, 40(1):169–184. 10.1080/03602530701852917
Article
PubMed Central
CAS
PubMed
Google Scholar
Kim D, Guengerich FP: Cytochrome P450 activation of arylamines and heterocyclic amines. Annu Rev Pharmacol Toxicol 2005, 45: 27–49. 10.1146/annurev.pharmtox.45.120403.100010
Article
CAS
PubMed
Google Scholar
Patocka J, Jun D, Kuca K: Possible role of hydroxylated metabolites of tacrine in drug toxicity and therapy of Alzheimer's disease. Curr Drug Metab 2008, 9(4):332–335. 10.2174/138920008784220619
Article
CAS
PubMed
Google Scholar
Bemis GW, Murcko MA: Properties of known drugs. 2. Side chains. J Med Chem 1999, 42(25):5095–5099. 10.1021/jm9903996
Article
CAS
PubMed
Google Scholar
Jones DJ, Lamb JH, Verschoyle RD, Howells LM, Butterworth M, Lim CK, Ferry D, Farmer PB, Gescher AJ: Characterisation of metabolites of the putative cancer chemopreventive agent quercetin and their effect on cyclo-oxygenase activity. Br J Cancer 2004, 91(6):1213–1219.
PubMed Central
CAS
PubMed
Google Scholar
Wishart DS, Knox C, Guo AC, Cheng D, Shrivastava S, Tzur D, Gautam B, Hassanali M: DrugBank: a knowledgebase for drugs, drug actions and drug targets. Nucleic Acids Res 2008, (36 Database):D901–906.
Google Scholar
Wishart DS, Knox C, Guo AC, Shrivastava S, Hassanali M, Stothard P, Chang Z, Woolsey J: DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res 2006, (34 Database):D668–672. 10.1093/nar/gkj067
Di L, Kerns EH: Profiling drug-like properties in discovery research. Curr Opin Chem Biol 2003, 7(3):402–408. 10.1016/S1367-5931(03)00055-3
Article
CAS
PubMed
Google Scholar