-
2
-
-
84949904123
-
-
accessed August 30, 2014
-
Openeye Scientific Software. http://www.eyesopen.com (accessed August 30, 2014)
-
-
-
-
3
-
-
0015591140
-
An improved bacterial test system for the detection and classification of mutagens and carcinogens
-
Ames, B.N., Lee, F.D., Durston, W.E.: An improved bacterial test system for the detection and classification of mutagens and carcinogens. Proceedings of the National Academy of Sciences 70(3), 782–786 (1973). http://www.pnas.org/content/70/3/782.abstract
-
(1973)
Proceedings of the National Academy of Sciences
, vol.70
, Issue.3
, pp. 782-786
-
-
Ames, B.N.1
Lee, F.D.2
Durston, W.E.3
-
4
-
-
72949101619
-
Interpretation of nonlinear qsar models applied to ames mutagenicity data
-
pMID: 19824682
-
Carlsson, L., Helgee, E.A., Boyer, S.: Interpretation of nonlinear qsar models applied to ames mutagenicity data. Journal of Chemical Information and Modeling 49(11), 2551–2558 (2009). http://dx.doi.org/10.1021/ci9002206, pMID: 19824682
-
(2009)
Journal of Chemical Information and Modeling
, vol.49
, Issue.11
, pp. 2551-2558
-
-
Carlsson, L.1
Helgee, E.A.2
Boyer, S.3
-
6
-
-
84930414590
-
The application of conformal prediction to the drug discovery process
-
Eklund, M., Norinder, U., Boyer, S., Carlsson, L.: The application of conformal prediction to the drug discovery process. Annals of Mathematics and Artificial Intelligence, pp. 1–16 (2013). http://dx.doi.org/10.1007/s10472-013-9378-2
-
(2013)
Annals of Mathematics and Artificial Intelligence
, pp. 1-16
-
-
Eklund, M.1
Norinder, U.2
Boyer, S.3
Carlsson, L.4
-
7
-
-
0038173400
-
Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
-
Faulon, J.L., Churchwell, C.J.: Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences. J. Chem. Inf. Comput. Sci. 43, 721–734 (2003)
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 721-734
-
-
Faulon, J.L.1
Churchwell, C.J.2
-
8
-
-
0038579386
-
Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
-
Faulon, J.L., Visco, D.P.J., Pophale, R.S.: Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies. J. Chem. Inf. Comput. Sci. 43, 707–720 (2003)
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 707-720
-
-
Faulon, J.L.1
Visco, D.P.J.2
Pophale, R.S.3
-
9
-
-
0033959235
-
Quantitative structure-property relationships in pharmaceutical research
-
Grover, M., Singh, B., Bakshi, M., Singh, S.: Quantitative structure-property relationships in pharmaceutical research. Pharm. Sci. & Tech. Today 3(1), 28–35 (2000)
-
(2000)
Pharm. Sci. & Tech. Today
, vol.3
, Issue.1
, pp. 28-35
-
-
Grover, M.1
Singh, B.2
Bakshi, M.3
Singh, S.4
-
10
-
-
12144257810
-
Derivation and Validation of Toxicophores for Mutagenicity Prediction
-
Kazius, J., McGuire, R., Bursi, R.: Derivation and Validation of Toxicophores for Mutagenicity Prediction. J. Med. Chem 48, 312–320 (2005)
-
(2005)
J. Med. Chem
, vol.48
, pp. 312-320
-
-
Kazius, J.1
McGuire, R.2
Bursi, R.3
-
11
-
-
14944350238
-
A General Method for Exploiting QSAR Models in Lead Optimization
-
Lewis, R.A.: A General Method for Exploiting QSAR Models in Lead Optimization. J. Med. Chem. 48(5), 1638–1648 (2005)
-
(2005)
J. Med. Chem
, vol.48
, Issue.5
, pp. 1638-1648
-
-
Lewis, R.A.1
-
12
-
-
41549089117
-
A tutorial on conformal prediction
-
Shafer, G., Vovk, V.: A tutorial on conformal prediction. Journal of Machine Learning Research 9, 371–421 (2008). http://www.jmlr.org/papers/volume9/shafer08a/shafer08a.pdf
-
(2008)
Journal of Machine Learning Research
, vol.9
, pp. 371-421
-
-
Shafer, G.1
Vovk, V.2
-
13
-
-
80051962255
-
Integrated decision support for assessing chemical liabilities
-
Spjuth, O., Eklund, M., Ahlberg Helgee, E., Boyer, S., Carlsson, L.: Integrated decision support for assessing chemical liabilities. J. Chem. Inf. Model. 51(8), 1840–1847 (2011)
-
(2011)
J. Chem. Inf. Model
, vol.51
, Issue.8
, pp. 1840-1847
-
-
Spjuth, O.1
Eklund, M.2
Ahlberg Helgee, E.3
Boyer, S.4
Carlsson, L.5
-
14
-
-
0037361967
-
The chemistry development kit (Cdk) an open-source java library for chemo- and bioinformatics
-
pMID: 12653513
-
Steinbeck, C., Han, Y., Kuhn, S., Horlacher, O., Luttmann, E., Willighagen, E.: The chemistry development kit (cdk) an open-source java library for chemo- and bioinformatics. J. Chem. Inf. Comput. Sci. 43(2), 493–500 (2003). http://dx.doi.org/10.1021/ci025584y, pMID: 12653513
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, Issue.2
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
15
-
-
84883226498
-
Localized heuristic inverse quantitative structure activity relationship with bulk descriptors using numerical gradients
-
pMID: 23845139
-
Stålring, J., Almeida, P.R., Carlsson, L., Helgee Ahlberg, E., Hasselgren, C., Boyer, S.: Localized heuristic inverse quantitative structure activity relationship with bulk descriptors using numerical gradients. Journal of Chemical Information and Modeling 53(8), 2001–2017 (2013). http://dx.doi.org/10.1021/ci400281y, pMID: 23845139
-
(2013)
Journal of Chemical Information and Modeling
, vol.53
, Issue.8
, pp. 2001-2017
-
-
Stålring, J.1
Almeida, P.R.2
Carlsson, L.3
Helgee Ahlberg, E.4
Hasselgren, C.5
Boyer, S.6
-
16
-
-
84892133506
-
-
Springer-Verlag New York Inc., Secaucus
-
Vovk, V., Gammerman, A., Shafer, G.: Algorithmic Learning in a Random World. Springer-Verlag New York Inc., Secaucus (2005)
-
(2005)
Algorithmic Learning in a Random World
-
-
Vovk, V.1
Gammerman, A.2
Shafer, G.3
-
17
-
-
0037185564
-
Mixture De- Convolution and Analysis of Ames Mutagenicity Data
-
Young, S., Gombar, V., Emptage, M., Cariello, N., Lambert, C.: Mixture De- Convolution and Analysis of Ames Mutagenicity Data. Chemometrics and Intelligent Laboratory Systems 60, 5–11 (2002)
-
(2002)
Chemometrics and Intelligent Laboratory Systems
, vol.60
, pp. 5-11
-
-
Young, S.1
Gombar, V.2
Emptage, M.3
Cariello, N.4
Lambert, C.5
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