-
2
-
-
33947600311
-
Genotoxic and carcinogenic risk to humans of drug-nitrite interaction products
-
Brambilla G, Martelli A. 2007. Genotoxic and carcinogenic risk to humans of drug-nitrite interaction products. Mutat Res 635:17-52.
-
(2007)
Mutat Res
, vol.635
, pp. 17-52
-
-
Brambilla, G.1
Martelli, A.2
-
3
-
-
10044243564
-
Human carcinogenic risk evaluation. Part V: The National Toxicology Program vision for assessing the human carcinogenic hazard of chemicals
-
Bucher JR, Fortier C. 2004. Human carcinogenic risk evaluation. Part V: The National Toxicology Program vision for assessing the human carcinogenic hazard of chemicals. Toxicol Sci 82:363-366.
-
(2004)
Toxicol Sci
, vol.82
, pp. 363-366
-
-
Bucher, J.R.1
Fortier, C.2
-
4
-
-
45749087070
-
-
CPDB The Carcinogenic Potency Database, Available:, accessed 14 December 2007
-
CPDB (The Carcinogenic Potency Database). 2007. The Carcinogenic Potency Project. Available: http://potency. berkeley.edu/cpdb.html [accessed 14 December 2007].
-
(2007)
The Carcinogenic Potency Project
-
-
-
5
-
-
0042355457
-
In silico prediction of drug toxicity
-
Dearden JC. 2003. In silico prediction of drug toxicity. J Comput Aided Mol Des 17:119-127.
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 119-127
-
-
Dearden, J.C.1
-
6
-
-
33745341752
-
Combinatorial QSAR modeling of P-glycoprotein substrates
-
de Lima P, Golbraikh A, Oloff S, Xiao Y, Tropsha A. 2006. Combinatorial QSAR modeling of P-glycoprotein substrates. J Chem Inf Mod 46:1245-1254.
-
(2006)
J Chem Inf Mod
, vol.46
, pp. 1245-1254
-
-
de Lima, P.1
Golbraikh, A.2
Oloff, S.3
Xiao, Y.4
Tropsha, A.5
-
7
-
-
0042355453
-
Rational selection of training and test sets for the development of validated QSAR models
-
Golbraikh A, Shen M, Xiao Z, Xiao YD, Lee KH, Tropsha A. 2003. Rational selection of training and test sets for the development of validated QSAR models. J Comput Aided Mol Des 17:241-253.
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 241-253
-
-
Golbraikh, A.1
Shen, M.2
Xiao, Z.3
Xiao, Y.D.4
Lee, K.H.5
Tropsha, A.6
-
9
-
-
0036589313
-
Predictive QSAR modeling based on diversity sampling or experimental datasets for the training and test set selection
-
Golbraikh A, Tropsha A. 2002b. Predictive QSAR modeling based on diversity sampling or experimental datasets for the training and test set selection. J Comput Aided Mol Des 16:357-369.
-
(2002)
J Comput Aided Mol Des
, vol.16
, pp. 357-369
-
-
Golbraikh, A.1
Tropsha, A.2
-
10
-
-
0026342471
-
The Carcinogenic Potency Database: Analyses of 4000 chronic animal cancer experiments published in the general literature and by the U.S. National Cancer Institute/National Toxicology Program
-
Gold LS, Slone TH, Manley NB, Garfinkel GB, Hudes ES, Rohrbach L, et al. 1991. The Carcinogenic Potency Database: analyses of 4000 chronic animal cancer experiments published in the general literature and by the U.S. National Cancer Institute/National Toxicology Program. Environ Health Perspect 96:11-15.
-
(1991)
Environ Health Perspect
, vol.96
, pp. 11-15
-
-
Gold, L.S.1
Slone, T.H.2
Manley, N.B.3
Garfinkel, G.B.4
Hudes, E.S.5
Rohrbach, L.6
-
11
-
-
0026035062
-
The electrotopological state - an atom index Tor QSAR
-
Hall LH, Mohney B, Kier LB. 1991. The electrotopological state - an atom index Tor QSAR. Quan Struct Act Relat 10:43-51.
-
(1991)
Quan Struct Act Relat
, vol.10
, pp. 43-51
-
-
Hall, L.H.1
Mohney, B.2
Kier, L.B.3
-
12
-
-
33746789921
-
Quantitative high-throughput screening: A titration-based approach that efficiently identifies biological activities in large chemical libraries
-
Inglese J, Auld DS, Jadhav A, Johnson RL, Simeonov A, Yasgar A, et al. 2006. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci USA 103:11473-11478.
-
(2006)
Proc Natl Acad Sci USA
, vol.103
, pp. 11473-11478
-
-
Inglese, J.1
Auld, D.S.2
Jadhav, A.3
Johnson, R.L.4
Simeonov, A.5
Yasgar, A.6
-
14
-
-
0001365270
-
Indexes of molecular shape from chemical graphs
-
Kier LB. 1986. Indexes of molecular shape from chemical graphs. Acta Pharmaceutica Jugoslavic 36:171-188.
-
(1986)
Acta Pharmaceutica Jugoslavic
, vol.36
, pp. 171-188
-
-
Kier, L.B.1
-
15
-
-
0023212750
-
Inclusion of symmetry as a shape attribute in kappa-index analysis
-
Kier LB. 1987. Inclusion of symmetry as a shape attribute in kappa-index analysis. Quant Struct Act Relat 6:8-12.
-
(1987)
Quant Struct Act Relat
, vol.6
, pp. 8-12
-
-
Kier, L.B.1
-
16
-
-
0025811343
-
A differential molecular connectivity Index
-
Kier LB, Hall LH. 1991. A differential molecular connectivity Index. Quant Struct Act Relat 10:134-140.
-
(1991)
Quant Struct Act Relat
, vol.10
, pp. 134-140
-
-
Kier, L.B.1
Hall, L.H.2
-
17
-
-
0242438776
-
MCASE study of the multidrug resistance reversal activity of propafenone analogs
-
Klopman G, Zhu H, Ecker G, Chiba P. 2003. MCASE study of the multidrug resistance reversal activity of propafenone analogs. J Comput Aided Mol Des 17:291-297.
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 291-297
-
-
Klopman, G.1
Zhu, H.2
Ecker, G.3
Chiba, P.4
-
18
-
-
3242727566
-
-
Klopman G, Zhu H, Fuller MA, Saialkhov RD. 2004. Searching for an enhanced predictive tool for mutagenicity. SAR QSAR Environ Res 15.251-263.
-
Klopman G, Zhu H, Fuller MA, Saialkhov RD. 2004. Searching for an enhanced predictive tool for mutagenicity. SAR QSAR Environ Res 15.251-263.
-
-
-
-
19
-
-
1842740111
-
Combinatorial QSAR of ambergris fragrance compounds
-
Kovatcheva A, Golbrailkh A, Oloff S, Xiao YD, Zheng W, Wolschann P, et al. 2004. Combinatorial QSAR of ambergris fragrance compounds. J Chem Inf Comput Sci 44:582-595.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 582-595
-
-
Kovatcheva, A.1
Golbrailkh, A.2
Oloff, S.3
Xiao, Y.D.4
Zheng, W.5
Wolschann, P.6
-
20
-
-
33845407454
-
Can highly hydrophobic organic substances cause aquatic baseline toxicity and can they contribute to mixture toxicity?
-
Mayer P, Reichenberg F. 2006. Can highly hydrophobic organic substances cause aquatic baseline toxicity and can they contribute to mixture toxicity? Environ Toxicol Chem 25:2639-2644.
-
(2006)
Environ Toxicol Chem
, vol.25
, pp. 2639-2644
-
-
Mayer, P.1
Reichenberg, F.2
-
21
-
-
2342483759
-
Use of a human-derived liver cell line for the detection of cytoprotective, antigenotoxic and cogenotoxic agents
-
Mersch-Sundermann V, Knasmuller Wu XJ, Darroudi F, Kassie F. 2004. Use of a human-derived liver cell line for the detection of cytoprotective, antigenotoxic and cogenotoxic agents. Toxicology 198:329-340.
-
(2004)
Toxicology
, vol.198
, pp. 329-340
-
-
Mersch-Sundermann, V.1
Knasmuller Wu, X.J.2
Darroudi, F.3
Kassie, F.4
-
22
-
-
0036512763
-
Cytochrome P450 (CYP) expression in human myeloblastic and lymphoid cell lines
-
Nagai F, Hiyoshi Y, Sugimachi K, Tamura HO. 2002. Cytochrome P450 (CYP) expression in human myeloblastic and lymphoid cell lines. Biol Pharm Bull 25:383-385.
-
(2002)
Biol Pharm Bull
, vol.25
, pp. 383-385
-
-
Nagai, F.1
Hiyoshi, Y.2
Sugimachi, K.3
Tamura, H.O.4
-
23
-
-
33748807805
-
-
NCBI National Center for Biotechnology Information, Available:, accessed 3 September 2007
-
NCBI (National Center for Biotechnology Information). 2007. The PubChem Project. Available: http://pubchem.ncbi.nlm.nih.gov [accessed 3 September 2007].
-
(2007)
The PubChem Project
-
-
-
24
-
-
4844227862
-
Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods
-
Ng C, Xiao Y, Putnam W, Lum B, Tropsha A. 2004. Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods. J Pharm Sci 93:2535-2544.
-
(2004)
J Pharm Sci
, vol.93
, pp. 2535-2544
-
-
Ng, C.1
Xiao, Y.2
Putnam, W.3
Lum, B.4
Tropsha, A.5
-
25
-
-
45749085455
-
-
NTP National Toxicology Program, Available:, accessed 14 December 2007
-
NTP (National Toxicology Program). 2007. NTP High Throughput Screening Initiative. Available: http://ntp.niehs.niehs.nih.gov/go/28213 [accessed 14 December 2007].
-
(2007)
NTP High Throughput Screening Initiative
-
-
-
26
-
-
33646493006
-
Scaffold-hopping potential of lig-and-based similarity concepts
-
Renner S, Schneider G. 2006. Scaffold-hopping potential of lig-and-based similarity concepts. ChemMedChem 1:181-185.
-
(2006)
ChemMedChem
, vol.1
, pp. 181-185
-
-
Renner, S.1
Schneider, G.2
-
27
-
-
33750245442
-
Future of toxicology - predictive toxicology: An expanded view of chemical toxicity
-
Richard AM. 2006. Future of toxicology - predictive toxicology: an expanded view of "chemical toxicity." Chem Res Toxicol 19:1257-1262.
-
(2006)
Chem Res Toxicol
, vol.19
, pp. 1257-1262
-
-
Richard, A.M.1
-
29
-
-
0037313552
-
Selection of data sets for QSARs: Analyses of Tetrahymena toxicity from aromatic compounds
-
Schultz TW, Netzeva TI, Cronin MT. 2003b. Selection of data sets for QSARs: analyses of Tetrahymena toxicity from aromatic compounds. SAR QSAR Environ Res 14:59-81.
-
(2003)
SAR QSAR Environ Res
, vol.14
, pp. 59-81
-
-
Schultz, T.W.1
Netzeva, T.I.2
Cronin, M.T.3
-
30
-
-
0037142302
-
Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods
-
Shen M, LeTiran A, Xiao Y, Golbraikh A, Kohn H, Tropsha A. 2002. Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods. J. Med Chem 45:2811-2823.
-
(2002)
J. Med Chem
, vol.45
, pp. 2811-2823
-
-
Shen, M.1
LeTiran, A.2
Xiao, Y.3
Golbraikh, A.4
Kohn, H.5
Tropsha, A.6
-
31
-
-
0038121705
-
Development and validation of k-nearest-neighbor QSPR models ot metabolic stability ot drug candidates
-
Shen M, Xiao Y, Golbraikh A, Gombar VK, Tropsha A. 2003. Development and validation of k-nearest-neighbor QSPR models ot metabolic stability ot drug candidates. J Med Chem 46:3013-3020.
-
(2003)
J Med Chem
, vol.46
, pp. 3013-3020
-
-
Shen, M.1
Xiao, Y.2
Golbraikh, A.3
Gombar, V.K.4
Tropsha, A.5
-
32
-
-
1942434693
-
Implementation ot an ADME enabling selection and visualization tool for drug discovery
-
Stoner CL, Gifford E, Stankovic C, Lepsy CS, Brodfuehrer J, Prasad JVNV, et al. 2004. Implementation ot an ADME enabling selection and visualization tool for drug discovery. J. Pharm Sci 93:1131-1141.
-
(2004)
J. Pharm Sci
, vol.93
, pp. 1131-1141
-
-
Stoner, C.L.1
Gifford, E.2
Stankovic, C.3
Lepsy, C.S.4
Brodfuehrer, J.5
Prasad, J.V.N.V.6
-
33
-
-
0038724207
-
The importance of being earnest: Validation is the absolute essential for successful application and interpretation. of QSPR models
-
Tropsha A, Gramatica P, Gombar VK. 2003. The importance of being earnest: validation is the absolute essential for successful application and interpretation. of QSPR models. QSAR Combi Sci 22:69-77.
-
(2003)
QSAR Combi Sci
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
34
-
-
64049107320
-
-
DSSTox Public Database Network. Available:, accessed 3 September 2007
-
U.S. EPA (U.S. Environmental Protection Agency). 2007. Distributed Structure-Searchable Toxicity, (DSSTox) Public Database Network. Available: http://wwvv.epa.gov/ncct/dsstox/index.html [accessed 3 September 2007].
-
(2007)
Distributed Structure-Searchable Toxicity
-
-
-
35
-
-
0022620276
-
A comparison of some measures for the determination of intermolecular structural similarity measures of intermolecular structural similarity
-
Willett P, Winterman V. 1986. A comparison of some measures for the determination of intermolecular structural similarity measures of intermolecular structural similarity. Quan Struct Activ Relat 5:18-25.
-
(1986)
Quan Struct Activ Relat
, vol.5
, pp. 18-25
-
-
Willett, P.1
Winterman, V.2
-
36
-
-
40849137783
-
-
Xia M, Huang R, Witt KL, Southall N, Fostel J, Cho MH, et al. 2007. Compound cytotoxicity profiling using quantitative high-throughput screening. Environ Health Perspect doi:10.1289/ehp.10727 [Online 22 Novennuer 2007].
-
Xia M, Huang R, Witt KL, Southall N, Fostel J, Cho MH, et al. 2007. Compound cytotoxicity profiling using quantitative high-throughput screening. Environ Health Perspect doi:10.1289/ehp.10727 [Online 22 Novennuer 2007].
-
-
-
-
37
-
-
33750321978
-
A novel automated lazy learning QSAR (ALL-QSAR) approach: Method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models
-
Zhang S, Golbrailkh A, Oloff S, Kohn H, Tropsha A. 2006. A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models. J Chem Inf Model 46:1984-1995.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 1984-1995
-
-
Zhang, S.1
Golbrailkh, A.2
Oloff, S.3
Kohn, H.4
Tropsha, A.5
-
38
-
-
0000378338
-
Novel variable selection quantitative structure - property relationship approach based on the k-nearest-neighbor principle
-
Zheng W, Tropsha A. 2000. Novel variable selection quantitative structure - property relationship approach based on the k-nearest-neighbor principle. J Chem Inf Comput Sci 40:185-194.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, pp. 185-194
-
-
Zheng, W.1
Tropsha, A.2
|