-
1
-
-
84859187259
-
Systematic identification of genomic markers of drug sensitivity in cancer cells
-
Garnett, M. J.; Edelman, E. J.; Heidorn, S. J.; Greenman, C. D.; Dastur, A.; Lau, K. W.; Greninger, P.; Thompson, I. R.; Luo, X.; Soares, J. Systematic identification of genomic markers of drug sensitivity in cancer cells Nature 2012, 483, 570-575
-
(2012)
Nature
, vol.483
, pp. 570-575
-
-
Garnett, M.J.1
Edelman, E.J.2
Heidorn, S.J.3
Greenman, C.D.4
Dastur, A.5
Lau, K.W.6
Greninger, P.7
Thompson, I.R.8
Luo, X.9
Soares, J.10
-
2
-
-
84863115693
-
Subtype and pathway specific responses to anticancer compounds in breast cancer
-
Heiser, L. M.; Sadanandam, A.; Kuo, W.-L.; Benz, S. C.; Goldstein, T. C.; Sam, Ng.; Gibb, W. J.; Wang, N. J.; Ziyad, S.; Tong, F. Subtype and pathway specific responses to anticancer compounds in breast cancer Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 2724-2729
-
(2012)
Proc. Natl. Acad. Sci. U.S.A.
, vol.109
, pp. 2724-2729
-
-
Heiser, L.M.1
Sadanandam, A.2
Kuo, W.-L.3
Benz, S.C.4
Goldstein, T.C.5
Sam, Ng.6
Gibb, W.J.7
Wang, N.J.8
Ziyad, S.9
Tong, F.10
-
3
-
-
84859169877
-
The Cancer Cell Line Encyclopedia enables predictive modelling of anticancer drug sensitivity
-
Barretina, J.; Caponigro, G.; Stransky, N.; Venkatesan, K.; Margolin, A. A.; Kim, S.; Wilson, C. J.; Lehar, J.; Kryukov, G. V.; Sonkin, D. The Cancer Cell Line Encyclopedia enables predictive modelling of anticancer drug sensitivity Nature 2012, 483, 603-607
-
(2012)
Nature
, vol.483
, pp. 603-607
-
-
Barretina, J.1
Caponigro, G.2
Stransky, N.3
Venkatesan, K.4
Margolin, A.A.5
Kim, S.6
Wilson, C.J.7
Lehar, J.8
Kryukov, G.V.9
Sonkin, D.10
-
4
-
-
84876958088
-
Machine learning prediction of cancer cell sensitivity to drugs based on genomic and chemical properties
-
Menden, M. P.; Iorio, F.; Garnett, M.; McDermott, U.; Benes, C.; Ballester, P. J.; Saez-Rodriguez, J. Machine learning prediction of cancer cell sensitivity to drugs based on genomic and chemical properties PLoS One 2013, 8, e61318
-
(2013)
PLoS One
, vol.8
, pp. 61318
-
-
Menden, M.P.1
Iorio, F.2
Garnett, M.3
McDermott, U.4
Benes, C.5
Ballester, P.J.6
Saez-Rodriguez, J.7
-
5
-
-
84906549588
-
A community effort to assess and improve drug sensitivity prediction algorithms
-
10.1038/nbt.2877
-
Costello, J. C.; Heiser, L. M.; Georgii, E.; Gönen, M.; Menden, M. P.; Wang, N. J.; Bansal, M.; Ammad-ud-din, M.; Hintsanen, P.; Khan, S. A.; Mpindi, J.-P.; Kallioniemi, O.; NCI Dream Community; Honkela, A.; Aittokallio, T.; Wennerberg, K.; Collins, J. J.; Gallahan, D.; Singer, D.; Saez-Rodriguez, J.; Kaski, S.; Gray, J. W.; Stolovitzky, G. A community effort to assess and improve drug sensitivity prediction algorithms Nat. Biotechnol. 2014, 10.1038/nbt.2877
-
(2014)
Nat. Biotechnol.
-
-
Costello, J.C.1
Heiser, L.M.2
Georgii, E.3
Gönen, M.4
Menden, M.P.5
Wang, N.J.6
Bansal, M.7
Ammad-Ud-Din, M.8
Hintsanen, P.9
Khan, S.A.10
Mpindi, J.-P.11
Kallioniemi, O.12
Dream Community, N.13
Honkela, A.14
Aittokallio, T.15
Wennerberg, K.16
Collins, J.J.17
Gallahan, D.18
Singer, D.19
Saez-Rodriguez, J.20
Kaski, S.21
Gray, J.W.22
Stolovitzky, G.23
more..
-
6
-
-
0142026020
-
Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
-
Perkins, R.; Fang, H.; Tong, W.; Welsh, W. J. Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology Environ. Toxicol. Chem. 2003, 22, 1666-1679
-
(2003)
Environ. Toxicol. Chem.
, vol.22
, pp. 1666-1679
-
-
Perkins, R.1
Fang, H.2
Tong, W.3
Welsh, W.J.4
-
7
-
-
84906549577
-
-
Wellcome Trust Sanger Institute, Genomics of Drug Sensitivity in Cancer, (accessed July 1, 2012)
-
Wellcome Trust Sanger Institute, Genomics of Drug Sensitivity in Cancer, 2012. http://www.cancerrxgene.org/ (accessed July 1, 2012).
-
(2012)
-
-
-
8
-
-
77958126601
-
Recent advances in fragment-based QSAR and multi-dimensional QSAR methods
-
Myint, K. Z.; Xie, X.-Q. Recent advances in fragment-based QSAR and multi-dimensional QSAR methods Int. J. Mol. Sci. 2010, 11, 3846-3866
-
(2010)
Int. J. Mol. Sci.
, vol.11
, pp. 3846-3866
-
-
Myint, K.Z.1
Xie, X.-Q.2
-
9
-
-
84873050306
-
Dependence of QSAR models on the selection of trial descriptor sets: A demonstration using nanotoxicity endpoints of decorated nanotubes
-
Shao, C.-Y.; Chen, S.-Z.; Su, B.-H.; Tseng, Y. J.; Esposito, E. X.; Hopfinger, A. J. Dependence of QSAR models on the selection of trial descriptor sets: A demonstration using nanotoxicity endpoints of decorated nanotubes J. Chem. Inf. Model. 2013, 53, 142-158
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 142-158
-
-
Shao, C.-Y.1
Chen, S.-Z.2
Su, B.-H.3
Tseng, Y.J.4
Esposito, E.X.5
Hopfinger, A.J.6
-
10
-
-
26944468691
-
Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (Fathead Minnow)
-
Papa, E.; Villa, F.; Gramatica, P. Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (Fathead Minnow) J. Chem. Inf. Model. 2005, 45, 1256-1266
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 1256-1266
-
-
Papa, E.1
Villa, F.2
Gramatica, P.3
-
11
-
-
34247533827
-
Quantitative structure-activity relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures
-
Kraker, J. J.; Hawkins, D. M.; Basak, S. C.; Natarajan, R.; Mills, D. Quantitative structure-activity relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures Chemom. Intell. Lab. Syst. 2007, 87, 33-42
-
(2007)
Chemom. Intell. Lab. Syst.
, vol.87
, pp. 33-42
-
-
Kraker, J.J.1
Hawkins, D.M.2
Basak, S.C.3
Natarajan, R.4
Mills, D.5
-
12
-
-
77950420369
-
Quantitative structure-property relationship for predicting chlorine demand by organic molecules
-
Luilo, G. B.; Cabaniss, S. E. Quantitative structure-property relationship for predicting chlorine demand by organic molecules Environ. Sci. Technol. 2010, 44, 2503-2508
-
(2010)
Environ. Sci. Technol.
, vol.44
, pp. 2503-2508
-
-
Luilo, G.B.1
Cabaniss, S.E.2
-
13
-
-
54949126380
-
QSAR of antiproliferative activity of N-substituted 2-amino-5-(2,4- dihydroxyphenyl)-1,3,4-thiadiazoles in various human cancer cells
-
Matysiak, J. QSAR of antiproliferative activity of N-substituted 2-amino-5-(2,4-dihydroxyphenyl)-1,3,4-thiadiazoles in various human cancer cells QSAR Comb. Sci. 2008, 27, 607-617
-
(2008)
QSAR Comb. Sci.
, vol.27
, pp. 607-617
-
-
Matysiak, J.1
-
14
-
-
0028467707
-
Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
-
Rogers, D.; Hopfinger, A. J. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships J. Chem. Inf. Comput. Sci. 1994, 34, 854-866
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 854-866
-
-
Rogers, D.1
Hopfinger, A.J.2
-
15
-
-
0000378338
-
Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
-
Zheng, W.; Tropsha, A. Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle J. Chem. Inf. Comput. Sci. 2000, 40, 185-194
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 185-194
-
-
Zheng, W.1
Tropsha, A.2
-
16
-
-
78650706715
-
Jackknife-based selection of Gram Schmidt orthogonalized descriptors in QSAR
-
Kompany-Zareh, M.; Omidikia, N. Jackknife-based selection of Gram Schmidt orthogonalized descriptors in QSAR J. Chem. Inf. Model. 2010, 50, 2055-2066
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 2055-2066
-
-
Kompany-Zareh, M.1
Omidikia, N.2
-
17
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins J. Am. Chem. Soc. 1988, 110, 5959-5967
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
18
-
-
84872759605
-
Evolution of PLS for Modeling SAR and omics Data
-
Hasegawa, K.; Funatsu, K. Evolution of PLS for Modeling SAR and omics Data Mol. Inf. 2012, 31, 766-775
-
(2012)
Mol. Inf.
, vol.31
, pp. 766-775
-
-
Hasegawa, K.1
Funatsu, K.2
-
19
-
-
0035099235
-
A multivariate insight into the in-vitro antitumour screen database of the National Cancer Institute: Classification of compounds, similarities among cell lines and the influence of molecular targets
-
Musumarra, G.; Condorelli, D. F.; Costa, A. S.; Fichera, M. A multivariate insight into the in-vitro antitumour screen database of the National Cancer Institute: Classification of compounds, similarities among cell lines and the influence of molecular targets J. Comput.-Aided Mol. Des. 2001, 15, 219-234
-
(2001)
J. Comput.-Aided Mol. Des.
, vol.15
, pp. 219-234
-
-
Musumarra, G.1
Condorelli, D.F.2
Costa, A.S.3
Fichera, M.4
-
20
-
-
84871595040
-
Drug side-effect prediction based on the integration of chemical and biological spaces
-
Yamanishi, Y.; Pauwels, E.; Kotera, M. Drug side-effect prediction based on the integration of chemical and biological spaces J. Chem. Inf. Model. 2012, 52, 3284-3292
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 3284-3292
-
-
Yamanishi, Y.1
Pauwels, E.2
Kotera, M.3
-
21
-
-
67049158574
-
Current mathematical methods used in QSAR/QSPR studies
-
Liu, P.; Long, W. Current mathematical methods used in QSAR/QSPR studies Int. J. Mol. Sci. 2009, 10, 1978-1998
-
(2009)
Int. J. Mol. Sci.
, vol.10
, pp. 1978-1998
-
-
Liu, P.1
Long, W.2
-
22
-
-
6044244849
-
A comparison of methods for modeling quantitative structure-activity relationships
-
Sutherland, J. J.; O'Brien, L. A.; Weaver, D. F. A comparison of methods for modeling quantitative structure-activity relationships J. Med. Chem. 2004, 47, 5541-5554
-
(2004)
J. Med. Chem.
, vol.47
, pp. 5541-5554
-
-
Sutherland, J.J.1
O'Brien, L.A.2
Weaver, D.F.3
-
23
-
-
84880542260
-
Deep architectures and deep learning in chemoinformatics: The prediction of aqueous solubility for drug-like molecules
-
Lusci, A.; Pollastri, G.; Baldi, P. Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules J. Chem. Inf. Model. 2013, 53, 1563-1575
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 1563-1575
-
-
Lusci, A.1
Pollastri, G.2
Baldi, P.3
-
24
-
-
79959795631
-
QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents
-
Mullen, L. M.; Duchowicz, P. R.; Castro, E. A. QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents Chemom. Intell. Lab. Syst. 2011, 107, 269-275
-
(2011)
Chemom. Intell. Lab. Syst.
, vol.107
, pp. 269-275
-
-
Mullen, L.M.1
Duchowicz, P.R.2
Castro, E.A.3
-
25
-
-
49449116740
-
Data mining the NCI60 to predict generalized cytotoxicity
-
Lee, A. C.; Shedden, K.; Rosania, G. R.; Crippen, G. M. Data mining the NCI60 to predict generalized cytotoxicity J. Chem. Inf. Model. 2008, 48, 1379-1388
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1379-1388
-
-
Lee, A.C.1
Shedden, K.2
Rosania, G.R.3
Crippen, G.M.4
-
26
-
-
84864359509
-
Integrated QSAR study for inhibitors of hedgehog signal pathway against multiple cell lines: A collaborative filtering method
-
Gao, J.; Che, D.; Zheng, V.; Zhu, R.; Liu, Q. Integrated QSAR study for inhibitors of hedgehog signal pathway against multiple cell lines: A collaborative filtering method BMC Bioinf. 2012, 13, 186
-
(2012)
BMC Bioinf.
, vol.13
, pp. 186
-
-
Gao, J.1
Che, D.2
Zheng, V.3
Zhu, R.4
Liu, Q.5
-
27
-
-
84866459051
-
Predicting drug-target interactions from chemical and genomic kernels using Bayesian matrix factorization
-
Gönen, M. Predicting drug-target interactions from chemical and genomic kernels using Bayesian matrix factorization Bioinformatics 2012, 28, 2304-2310
-
(2012)
Bioinformatics
, vol.28
, pp. 2304-2310
-
-
Gönen, M.1
-
28
-
-
84897531872
-
-
Kernelized Bayesian Matrix Factorization. In, Atlanta, GA, U.S.A. June 16-20
-
Gönen, M.; Khan, S.; Kaski, S. Kernelized Bayesian Matrix Factorization. In Proceedings of the 30th International Conference on Machine Learning (ICML), Atlanta, GA, U.S.A., June 16-20, 2013, pp 864-872.
-
(2013)
Proceedings of the 30th International Conference on Machine Learning (ICML)
, pp. 864-872
-
-
Gönen, M.1
Khan, S.2
Kaski, S.3
-
29
-
-
0004094721
-
-
MIT Press: Cambridge, MA, Chapter 15
-
Schölkopf, B.; Smola, A. J. Learning with Kernels: Support Vector Machines, Regularization, Optimization, and Beyond; MIT Press: Cambridge, MA, 2002; Chapter 15, pp 457-468.
-
(2002)
Learning with Kernels: Support Vector Machines, Regularization, Optimization, and beyond
, pp. 457-468
-
-
Schölkopf, B.1
Smola, A.J.2
-
31
-
-
54949108677
-
PubChem: Integrated platform of small molecules and biological activities
-
Bolton, E. E.; Wang, Y.; Thiessen, P. A.; Bryant, S. H. PubChem: Integrated platform of small molecules and biological activities Annu. Rep. Comput. Chem. 2008, 4, 217-241
-
(2008)
Annu. Rep. Comput. Chem.
, vol.4
, pp. 217-241
-
-
Bolton, E.E.1
Wang, Y.2
Thiessen, P.A.3
Bryant, S.H.4
-
32
-
-
79953005609
-
PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints
-
Yap, C. W. PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints J. Comput. Chem. 2011, 32, 1466-1474
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 1466-1474
-
-
Yap, C.W.1
-
33
-
-
84906549579
-
-
National University of Singapore, PaDEL-descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints, (accessed January 15, 2013)
-
National University of Singapore, PaDEL-descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints, 2011. http://padel.nus.edu.sg/software/padeldescriptor/ (accessed January 15, 2013).
-
(2011)
-
-
-
34
-
-
0034625096
-
Molecular fields in quantitative structure-permeation relationships: The VolSurf approach
-
Cruciani, G.; Crivori, P.; Carrupt, P.-A.; Testa, B. Molecular fields in quantitative structure-permeation relationships: The VolSurf approach J. Mol. Struct. 2000, 503, 17-30
-
(2000)
J. Mol. Struct.
, vol.503
, pp. 17-30
-
-
Cruciani, G.1
Crivori, P.2
Carrupt, P.-A.3
Testa, B.4
-
35
-
-
0034710718
-
GRid-INdependent descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors
-
Pastor, M.; Cruciani, G.; McLay, I.; Pickett, S.; Clementi, S. GRid-INdependent descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors J. Med. Chem. 2000, 43, 3233-3243
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3233-3243
-
-
Pastor, M.1
Cruciani, G.2
McLay, I.3
Pickett, S.4
Clementi, S.5
-
36
-
-
54249093364
-
Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in molecular interaction fields
-
Duran, A.; Martinez, G. C.; Pastor, M. Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in molecular interaction fields J. Chem. Inf. Model. 2008, 48, 1813-1823
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1813-1823
-
-
Duran, A.1
Martinez, G.C.2
Pastor, M.3
-
37
-
-
70349919668
-
Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening
-
Durán, A.; Zamora, I.; Pastor, M. Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening J. Chem. Inf. Model. 2009, 49, 2129-2138
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2129-2138
-
-
Durán, A.1
Zamora, I.2
Pastor, M.3
-
38
-
-
84906549580
-
-
National Institutes of Health, National Cancer Institute (NCI), (. (accessed May 10, 2013)
-
National Institutes of Health, National Cancer Institute (NCI), (1971. http://www.cancer.gov/ (accessed May 10, 2013).
-
(1971)
-
-
-
39
-
-
77949685981
-
RAF inhibitors prime wild-type RAF to activate the MAPK pathway and enhance growth
-
Hatzivassiliou, G. RAF inhibitors prime wild-type RAF to activate the MAPK pathway and enhance growth Nature 2010) 464, 431-435
-
(2010)
Nature
, vol.464
, pp. 431-435
-
-
Hatzivassiliou, G.1
|