-
1
-
-
85055169661
-
-
PubChem. http://pubchem.ncbi.nlm.nih.gov/. 2008.
-
(2008)
-
-
-
2
-
-
33846538483
-
Target, chemical and bioactivity databases-integration is key
-
Oprea, T. and Tropsha, A., Target, chemical and bioactivity databases-integration is key. Drug Discov. Today 2006, 3, 357-365.
-
(2006)
Drug Discov. Today
, vol.3
, pp. 357-365
-
-
Oprea, T.1
Tropsha, A.2
-
3
-
-
0036933967
-
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
-
Golbraikh, A. and Tropsha, A., Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. Mol. Divers. 2002, 5, 231-243.
-
(2002)
Mol. Divers.
, vol.5
, pp. 231-243
-
-
Golbraikh, A.1
Tropsha, A.2
-
4
-
-
0042355453
-
Rational selection of training and test sets for the development of validated QSAR models
-
Golbraikh, A., Shen, M., Xiao, Z., Xiao, Y. D., Lee, K. H., and Tropsha, A., Rational selection of training and test sets for the development of validated QSAR models. J. Comput. Aided Mol. Des. 2003, 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
-
5
-
-
13844312649
-
ZINC-a free database of commercially available compounds for virtual screening
-
Irwin, J. J. and Shoichet, B. K., ZINC-a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model. 2005, 45, 177-182.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
6
-
-
36949023199
-
Application of predictive QSAR models to database mining
-
T. Oprea (Ed.), Wiley-VCH, Weinheim, Germany
-
Tropsha, A., Application of predictive QSAR models to database mining. In T. Oprea (Ed.), Cheminformatics in Drug Discovery. Wiley-VCH, Weinheim, Germany, 2005.
-
(2005)
Cheminformatics in Drug Discovery
-
-
Tropsha, A.1
-
7
-
-
34447578409
-
Predictive QSAR (quantitative structure activity relationships) modeling
-
J. Mason (Ed.), Computer-Aided Drug Design, Elsevier, Oxford, UK
-
Tropsha, A., Predictive QSAR (quantitative structure activity relationships) modeling. In: J. Mason (Ed.), Comprehensive Medicinal Chemistry II. V. 4 (Computer-Aided Drug Design). Elsevier, Oxford, UK, pp. 149-165, 2006.
-
(2006)
Comprehensive Medicinal Chemistry II.
, vol.4
, pp. 149-165
-
-
Tropsha, A.1
-
8
-
-
0038724207
-
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha, A., Gramatica, P., and Gombar, V. K., The importance of being earnest:Validation is the absolute essential for successful application and interpretation of QSPR models. Quant. Struct. Act. Relat. Comb. Sci. 2003, 22, 69-77.
-
(2003)
Quant. Struct. Act. Relat. Comb. Sci.
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
9
-
-
36949022890
-
Predictive QSAR modeling workflow, model applicability domains, and virtual screening
-
Tropsha, A. and Golbraikh, A., Predictive QSAR modeling workflow, model applicability domains, and virtual screening. Curr. Pharm. Des. 2007, 13, 3494-3504.
-
(2007)
Curr. Pharm. Des.
, vol.13
, pp. 3494-3504
-
-
Tropsha, A.1
Golbraikh, A.2
-
10
-
-
0032012086
-
Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches
-
Cho, S. J., Zheng, W., and Tropsha, A., Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches. J. Chem. Inf. Comput. Sci. 1998, 38, 259-268.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 259-268
-
-
Cho, S.J.1
Zheng, W.2
Tropsha, A.3
-
11
-
-
0040790525
-
New Tricks for an Old Dog”: Development and application of novelQSARmethods for rational design of combinatorial chemical libraries and database mining
-
A. L. Parrill and M. R. Reddy (Eds), American Chemical Society, Washington
-
Tropsha, A., Cho, S. J., and Zheng, W., “New Tricks for an Old Dog”: Development and application of novelQSARmethods for rational design of combinatorial chemical libraries and database mining. In:A. L. Parrill and M. R. Reddy (Eds), Rational Drug Design: Novel Methodology and Practical Applications. American Chemical Society, Washington, pp. 198-211, 1999.
-
(1999)
Rational Drug Design: Novel Methodology and Practical Applications
, pp. 198-211
-
-
Tropsha, A.1
Cho, S.J.2
Zheng, W.3
-
12
-
-
0031688633
-
Use of 3D QSAR methodology for data mining the National Cancer Institute repository of small molecules: Application to HIV-1 reverse transcriptase inhibition
-
Gussio, R., Pattabiraman, N., Kellogg, G. E., and Zaharevitz, D. W., Use of 3D QSAR methodology for data mining the National Cancer Institute repository of small molecules: Application to HIV-1 reverse transcriptase inhibition. Methods 1998, 14, 255-263.
-
(1998)
Methods
, vol.14
, pp. 255-263
-
-
Gussio, R.1
Pattabiraman, N.2
Kellogg, G.E.3
Zaharevitz, D.W.4
-
13
-
-
11144354205
-
Application of predictive QSAR models to database mining: Identification and experimental validation of novel anticonvulsant compounds
-
Shen, M., Beguin, C., Golbraikh, A., Stables, J. P., Kohn, H., and Tropsha, A., Application of predictive QSAR models to database mining: Identification and experimental validation of novel anticonvulsant compounds. J. Med. Chem. 2004, 47, 2356-2364.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 2356-2364
-
-
Shen, M.1
Beguin, C.2
Golbraikh, A.3
Stables, J.P.4
Kohn, H.5
Tropsha, A.6
-
14
-
-
26044447233
-
Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining
-
Medina-Franco, J. L., Golbraikh, A., Oloff, S., Castillo, R., and Tropsha, A., Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining. J. Comput. Aided Mol. Des. 2005, 19, 229-242.
-
(2005)
J. Comput. Aided Mol. Des.
, vol.19
, pp. 229-242
-
-
Medina-Franco, J.L.1
Golbraikh, A.2
Oloff, S.3
Castillo, R.4
Tropsha, A.5
-
15
-
-
28544437675
-
Application of validated QSAR models of D1 dopaminergic antagonists for database mining
-
Oloff, S., Mailman, R. B., and Tropsha, A., Application of validated QSAR models of D1 dopaminergic antagonists for database mining. J. Med. Chem. 2005, 48, 7322-7332.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 7322-7332
-
-
Oloff, S.1
Mailman, R.B.2
Tropsha, A.3
-
16
-
-
33947228423
-
Antitumor agents 252. Application of validated QSAR models to database mining: Discovery of novel tylophorine derivatives as potential anticancer agents
-
Zhang, S., Wei, L., Bastow, K., Zheng, W., Brossi, A., Lee, K. H., and Tropsha, A., Antitumor agents 252. Application of validated QSAR models to database mining: Discovery of novel tylophorine derivatives as potential anticancer agents. J. Comput. Aided Mol. Des. 2007, 21, 97-112.
-
(2007)
J. Comput. Aided Mol. Des.
, vol.21
, pp. 97-112
-
-
Zhang, S.1
Wei, L.2
Bastow, K.3
Zheng, W.4
Brossi, A.5
Lee, K.H.6
Tropsha, A.7
-
17
-
-
50249185933
-
Differentiation of AmpC beta-lactamase binders vs. decoys using classification KNN QSAR modeling and application of the QSAR classifier to virtual screening
-
Hsieh, J. H., Wang, X. S., Teotico, D., Golbraikh, A., and Tropsha, A., Differentiation of AmpC beta-lactamase binders vs. decoys using classification KNN QSAR modeling and application of the QSAR classifier to virtual screening. J. Comput. Aided Mol. Des. 2008, 22, 593-609.
-
(2008)
J. Comput. Aided Mol. Des.
, vol.22
, pp. 593-609
-
-
Hsieh, J.H.1
Wang, X.S.2
Teotico, D.3
Golbraikh, A.4
Tropsha, A.5
-
18
-
-
65249163549
-
Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation
-
Tang, H., Wang, X. S., Huang, X. P., Roth, B. L., Butler, K. V., Kozikowski, A. P., Jung, M., and Tropsha, A., Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation. J. Chem. Inf. Model. 2009, 49, 461-476.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 461-476
-
-
Tang, H.1
Wang, X.S.2
Huang, X.P.3
Roth, B.L.4
Butler, K.V.5
Kozikowski, A.P.6
Jung, M.7
Tropsha, A.8
-
19
-
-
0035003411
-
Identification of the descriptor pharmacophores using variable selection QSAR: Applications to database mining
-
Tropsha, A. and Zheng, W., Identification of the descriptor pharmacophores using variable selection QSAR: Applications to database mining. Curr. Pharm. Des. 2001, 7, 599-612.
-
(2001)
Curr. Pharm. Des.
, vol.7
, pp. 599-612
-
-
Tropsha, A.1
Zheng, W.2
-
20
-
-
13044300880
-
Quantitative structure-activity relationship modeling of dopamine D(1) antagonists using comparative molecular field analysis, genetic algorithmspartial least-squares, and K nearest neighbor methods
-
Hoffman, B., Cho, S. J., Zheng, W., Wyrick, S., Nichols, D. E., Mailman, R. B., and Tropsha, A., Quantitative structure-activity relationship modeling of dopamine D(1) antagonists using comparative molecular field analysis, genetic algorithmspartial least-squares, and K nearest neighbor methods. J Med. Chem. 1999, 42, 3217-3226.
-
(1999)
J Med. Chem.
, vol.42
, pp. 3217-3226
-
-
Hoffman, B.1
Cho, S.J.2
Zheng, W.3
Wyrick, S.4
Nichols, D.E.5
Mailman, R.B.6
Tropsha, A.7
-
21
-
-
0000378338
-
Novel variable selection quantitative structure-property relationship approach based on the K-nearest-neighbor principle
-
Zheng, W. and 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
-
23
-
-
20444392475
-
-
Department of Statistics, University of California, Berkeley
-
Chen, C., Liaw, A., and Breiman, L., Using Random Forest to Learn Imbalanced Data, p. 666. Department of Statistics, University of California, Berkeley, 2004.
-
(2004)
Using Random Forest to Learn Imbalanced Data
, pp. 666
-
-
Chen, C.1
Liaw, A.2
Breiman, L.3
-
24
-
-
58149136373
-
Are the chemical structures in your QSAR correct?
-
Young, D. and Martin, T., Are the chemical structures in your QSAR correct? Qsar & Combinatorial Science 2008, 27, 1337-1345.
-
(2008)
Qsar & Combinatorial Science
, vol.27
, pp. 1337-1345
-
-
Young, D.1
Martin, T.2
-
26
-
-
85055172161
-
-
ChemAxon, ChemAxon http://www.chemaxon.com, 2008.
-
(2008)
-
-
-
27
-
-
85055142696
-
-
OpenEye, OpenBabel
-
OpenEye, OpenBabel, 2008.
-
(2008)
-
-
-
28
-
-
8544254107
-
Structural determination of paraffin boiling points
-
Wiener, H. J., Structural determination of paraffin boiling points. J. Am. Chem. Soc. 1947, 15, 17-20.
-
(1947)
J. Am. Chem. Soc.
, vol.15
, pp. 17-20
-
-
Wiener, H.J.1
-
29
-
-
0000047889
-
Influence of neighbor bonds on additive bond properties in paraffins
-
Platt, J. R., Influence of neighbor bonds on additive bond properties in paraffins. J. Chem. Phys. 1947, 15, 419-420.
-
(1947)
J. Chem. Phys.
, vol.15
, pp. 419-420
-
-
Platt, J.R.1
-
30
-
-
0004315104
-
-
Wiley-VCH, Weinheim, Germany
-
Todeschini, R. and Consonni, V., Handbook of Molecular Descriptors. Wiley-VCH, Weinheim, Germany, 2000.
-
(2000)
Handbook of Molecular Descriptors
-
-
Todeschini, R.1
Consonni, V.2
-
31
-
-
85055143990
-
-
Dragon
-
Todeschini, R. and Consonni, V., Dragon, http://www.talete.mi.it/help/dragon_help/index. html?IntroducingDRAGON, 2007.
-
(2007)
-
-
Todeschini, R.1
Consonni, V.2
-
32
-
-
85055201150
-
-
EduSoft, MolconnZ http://www.edusoft-lc.com/, 2007.
-
(2007)
-
-
-
33
-
-
0035227491
-
Novel chirality descriptors derived from molecular topology
-
Golbraikh, A., Bonchev, D., and Tropsha, A., Novel chirality descriptors derived from molecular topology. J Chem. Inf. Comput. Sci. 2001, 41, 147-158.
-
(2001)
J Chem. Inf. Comput. Sci.
, vol.41
, pp. 147-158
-
-
Golbraikh, A.1
Bonchev, D.2
Tropsha, A.3
-
34
-
-
0036628546
-
Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis
-
Golbraikh, A., Bonchev, D., and Tropsha, A., Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis. J. Chem. Inf. Comput. Sci. 2002, 42, 769-787.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 769-787
-
-
Golbraikh, A.1
Bonchev, D.2
Tropsha, A.3
-
35
-
-
0037208307
-
QSAR modeling using chirality descriptors derived from molecular topology
-
Golbraikh, A. and Tropsha, A., QSAR modeling using chirality descriptors derived from molecular topology. J Chem. Inf. Comput. Sci. 2003, 43, 144-154.
-
(2003)
J Chem. Inf. Comput. Sci.
, vol.43
, pp. 144-154
-
-
Golbraikh, A.1
Tropsha, A.2
-
36
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definition and applications
-
Carhart, R. E., Smith, D. H., and Venkataraghavan, R., Atom pairs as molecular features in structure-activity studies: Definition and applications. J. Chem. Inf. Comput. Sci. 1985, 25, 64-73.
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghavan, R.3
-
37
-
-
18244388238
-
QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors
-
Kovatcheva, A., Golbraikh, A., Oloff, S., Feng, J., Zheng, W., and Tropsha, A., QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors. SAR QSAR Environ. Res. 2005, 16, 93-102.
-
(2005)
SAR QSAR Environ. Res.
, vol.16
, pp. 93-102
-
-
Kovatcheva, A.1
Golbraikh, A.2
Oloff, S.3
Feng, J.4
Zheng, W.5
Tropsha, A.6
-
38
-
-
0023677388
-
Three-dimensional structure-activity relationships
-
Marshall, G. R. and Cramer, R. D., III Three-dimensional structure-activity relationships. Trends Pharmacol. Sci. 1988, 9, 285-289.
-
(1988)
Trends Pharmacol. Sci.
, vol.9
, pp. 285-289
-
-
Marshall, G.R.1
Cramer III, R.D.2
-
39
-
-
0002531182
-
Comparative molecular similarity indices: CoMSI
-
H. Kubinyi, G. Folkers, and Y. Martin (Eds), Kluwer Academic Publisher, Great Britain
-
Klebe, G., Comparative molecular similarity indices: CoMSI. In H. Kubinyi, G. Folkers, and Y. Martin (Eds), 3D QSAR in Drug Design, Vol. 3. Kluwer Academic Publisher, Great Britain, 1998.
-
(1998)
3D QSAR in Drug Design
, vol.3
-
-
Klebe, G.1
-
40
-
-
0032474873
-
Three-dimensional quantitative similarityactivity relationships (3D QSiAR) from SEAL similarity matrices
-
Kubinyi, H., Hamprecht, F.A., and Mietzner, T., Three-dimensional quantitative similarityactivity relationships (3D QSiAR) from SEAL similarity matrices. J Med. Chem. 1998, 41, 2553-2564.
-
(1998)
J Med. Chem.
, vol.41
, pp. 2553-2564
-
-
Kubinyi, H.1
Hamprecht, F.A.2
Mietzner, T.3
-
41
-
-
0033602217
-
Self-organizing molecular field analysis: A tool for structure-activity studies
-
Robinson, D. D., Winn, P. J., Lyne, P. D., and Richards, W. G., Self-organizing molecular field analysis: A tool for structure-activity studies. J Med. Chem. 1999, 42, 573-583.
-
(1999)
J Med. Chem.
, vol.42
, pp. 573-583
-
-
Robinson, D.D.1
Winn, P.J.2
Lyne, P.D.3
Richards, W.G.4
-
42
-
-
85055197460
-
-
Tripos, Sybyl http://www.tripos.com, 2008.
-
(2008)
-
-
-
43
-
-
85055173233
-
-
Accelrys, Catalyst http://www.accelrys.com, 2008.
-
(2008)
-
-
-
44
-
-
85055166228
-
-
Inte:Ligand, LigandScout http://www.inteligand.com/ligandscout/, 2008.
-
(2008)
-
-
-
45
-
-
0032087816
-
Computational methods in molecular diversity and combinatorial chemistry
-
Bures, M. G. and Martin, Y. C., Computational methods in molecular diversity and combinatorial chemistry. Curr. Opin. Chem. Biol. 1998, 2, 376-380.
-
(1998)
Curr. Opin. Chem. Biol.
, vol.2
, pp. 376-380
-
-
Bures, M.G.1
Martin, Y.C.2
-
46
-
-
41849123468
-
An updated steroid benchmark set and its application in the discovery of novel nanomolar ligands of sex hormone-binding globulin
-
Cherkasov, A., An updated steroid benchmark set and its application in the discovery of novel nanomolar ligands of sex hormone-binding globulin. J. Med. Chem. 2008, 51, 2047-2056.
-
(2008)
J. Med. Chem.
, vol.51
, pp. 2047-2056
-
-
Cherkasov, A.1
-
47
-
-
0034213636
-
Predicting blood-brain barrier permeation from three-dimensional molecular structure
-
Crivori, P., Cruciani, G., Carrupt, P. A., and Testa, B., Predicting blood-brain barrier permeation from three-dimensional molecular structure. J. Med. Chem. 2000, 43, 2204-2216.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 2204-2216
-
-
Crivori, P.1
Cruciani, G.2
Carrupt, P.A.3
Testa, B.4
-
48
-
-
0033800498
-
VolSurf: A new tool for the pharmacokinetic optimization of lead compounds 1
-
Cruciani, G., Pastor, M., and Guba, W., VolSurf: A new tool for the pharmacokinetic optimization of lead compounds 1. Eur. J Pharm. Sci. 2000, 11(Suppl 2), S29-S39.
-
(2000)
Eur. J Pharm. Sci.
, vol.11
, pp. S29-S39
-
-
Cruciani, G.1
Pastor, M.2
Guba, W.3
-
49
-
-
0034710718
-
GRid-INdependent Descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors
-
Pastor, M., Cruciani, G., McLay, I., Pickett, S., and 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
-
50
-
-
0000892020
-
Clustering of large databases of compounds: Using the MDL “Keys” as structural descriptors
-
McGregor, M. J. and Pallai, P. V., Clustering of large databases of compounds: Using the MDL “Keys” as structural descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 443-448
-
-
McGregor, M.J.1
Pallai, P.V.2
-
51
-
-
1842639121
-
A comparative QSAR study using CoMFA, HQSAR, and FRED/SKEYS paradigms for estrogen receptor binding affinities of structurally diverse compounds
-
Waller, C. L., A comparative QSAR study using CoMFA, HQSAR, and FRED/SKEYS paradigms for estrogen receptor binding affinities of structurally diverse compounds. J. Chem. Inf. Comput. Sci. 2004, 44, 758-765.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 758-765
-
-
Waller, C.L.1
-
52
-
-
34250830866
-
Distancebased identification of structure motifs in proteins using constrained frequent subgraph mining
-
Huan, J., Bandyopadhyay, D., Prins, J., Snoeyink, J., Tropsha, A., and Wang, W., Distancebased identification of structure motifs in proteins using constrained frequent subgraph mining. Comput. Syst. Bioinform. Conf. 2006, 47, 227-238.
-
(2006)
Comput. Syst. Bioinform. Conf.
, vol.47
, pp. 227-238
-
-
Huan, J.1
Bandyopadhyay, D.2
Prins, J.3
Snoeyink, J.4
Tropsha, A.5
Wang, W.6
-
53
-
-
34250796895
-
Stochastic versus stepwise strategies for quantitative structure-activity relationship generation-how much effort may the mining for successful QSAR models take?
-
Horvath, D., Bonachera, F., Solov’ev, V., Gaudin, C., and Varnek, A., Stochastic versus stepwise strategies for quantitative structure-activity relationship generation-how much effort may the mining for successful QSAR models take? J. Chem. Inf. Model. 2007, 47, 927-939.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 927-939
-
-
Horvath, D.1
Bonachera, F.2
Solov’ev, V.3
Gaudin, C.4
Varnek, A.5
-
54
-
-
49449098592
-
Mold(2), molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics
-
Hong, H., Xie, Q., Ge, W., Qian, F., Fang, H., Shi, L., Su, Z., Perkins, R., and Tong, W., Mold(2), molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics. J. Chem. Inf. Model. 2008, 48, 1337-1344.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1337-1344
-
-
Hong, H.1
Xie, Q.2
Ge, W.3
Qian, F.4
Fang, H.5
Shi, L.6
Su, Z.7
Perkins, R.8
Tong, W.9
-
55
-
-
35748984950
-
Estimating the domain of applicability for machine learning QSAR models: A study on aqueous solubility of drug discovery molecules
-
Schroeter, T. S., Schwaighofer, A., Mika, S., Ter, L. A., Suelzle, D., Ganzer, U., Heinrich, N., and Muller, K. R., Estimating the domain of applicability for machine learning QSAR models: A study on aqueous solubility of drug discovery molecules. J. Comput. Aided Mol. Des. 2007, 21, 485-498.
-
(2007)
J. Comput. Aided Mol. Des.
, vol.21
, pp. 485-498
-
-
Schroeter, T.S.1
Schwaighofer, A.2
Mika, S.3
Ter, L.A.4
Suelzle, D.5
Ganzer, U.6
Heinrich, N.7
Muller, K.R.8
-
56
-
-
5344244908
-
Chemical similarity searching
-
Willett, P., Barnard, J. M., and Owns, G. M., Chemical similarity searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Owns, G.M.3
-
59
-
-
0034265479
-
Unsupervised forward selection: A method for eliminating redundant variables
-
Whitley, D. C., Ford, M. G., and Livingstone, D. J., Unsupervised forward selection: A method for eliminating redundant variables. J. Chem. Inf. Comput. Sci. 2000, 40, 1160-1168.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1160-1168
-
-
Whitley, D.C.1
Ford, M.G.2
Livingstone, D.J.3
-
60
-
-
33750321978
-
A novel automated lazy learning QSAR (ALL-QSAR) approach: Method development, applications, and virtual screening of chemical databases using validatedALL-QSAR models
-
Zhang, S., Golbraikh, A., Oloff, S., Kohn, H., and Tropsha, A., A novel automated lazy learning QSAR (ALL-QSAR) approach: Method development, applications, and virtual screening of chemical databases using validatedALL-QSAR models. J. Chem. Inf. Model. 2006, 46, 1984-1995.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1984-1995
-
-
Zhang, S.1
Golbraikh, A.2
Oloff, S.3
Kohn, H.4
Tropsha, A.5
-
61
-
-
0035526156
-
Diversity and coverage of structural sublibraries selected using the SAGE and SCA algorithms
-
Reynolds, C. H., Tropsha, A., Pfahler, L. B., Druker, R., Chakravorty, S., Ethiraj, G., and Zheng, W., Diversity and coverage of structural sublibraries selected using the SAGE and SCA algorithms. J. Chem. Inf. Comput. Sci. 2001, 41, 1470-1477.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1470-1477
-
-
Reynolds, C.H.1
Tropsha, A.2
Pfahler, L.B.3
Druker, R.4
Chakravorty, S.5
Ethiraj, G.6
Zheng, W.7
-
62
-
-
0006128054
-
Lead discovery using stochastic cluster analysis (SCA): A new method for clustering
-
Reynolds, C. H., Druker, R., and Pfahler, L. B., Lead discovery using stochastic cluster analysis (SCA): A new method for clustering. J. Chem. Inf. Comput. Sci. 1998, 38, 305-312.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 305-312
-
-
Reynolds, C.H.1
Druker, R.2
Pfahler, L.B.3
-
63
-
-
33746931581
-
On outliers and activity cliffs-why QSAR often disappoints
-
Maggiora, G. M., On outliers and activity cliffs-why QSAR often disappoints. J. Chem. Inf. Model. 2006, 46, 1535.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1535
-
-
Maggiora, G.M.1
-
64
-
-
46749152924
-
QSAR modeling of the blood-brain barrier permeability for diverse organic compounds
-
Zhang, L., Zhu, H., Oprea, T. I., Golbraikh, A., and Tropsha, A., QSAR modeling of the blood-brain barrier permeability for diverse organic compounds. Pharm. Res. 2008, 25, 1902-1914.
-
(2008)
Pharm. Res.
, vol.25
, pp. 1902-1914
-
-
Zhang, L.1
Zhu, H.2
Oprea, T.I.3
Golbraikh, A.4
Tropsha, A.5
-
65
-
-
69249097465
-
Anovel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents
-
Zhu, H., Ye, L., Richard, A., Golbraikh, A., Wright, F. A., Rusyn, I., and Tropsha A. Anovel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents. Environ. Health Perspect. 2009, 117, 1257-1264.
-
(2009)
Environ. Health Perspect.
, vol.117
, pp. 1257-1264
-
-
Zhu, H.1
Ye, L.2
Richard, A.3
Golbraikh, A.4
Wright, F.A.5
Rusyn, I.6
Tropsha, A.7
-
66
-
-
0002924740
-
Processing data for outliers
-
Dixon, W. T. Processing data for outliers. Biometrics, 1953, 9, 74-89.
-
(1953)
Biometrics
, vol.9
, pp. 74-89
-
-
Dixon, W.T.1
-
71
-
-
33748947459
-
Under-sampling approaches for improving prediction of the minority class in an imbalanced dataset
-
Yen, S.-J. and Lee, Y.-S., Under-sampling approaches for improving prediction of the minority class in an imbalanced dataset. Lecture Notes in Control and Information Sciences 2006, 344, 731-740.
-
(2006)
Lecture Notes in Control and Information Sciences
, vol.344
, pp. 731-740
-
-
Yen, S.-J.1
Lee, Y.-S.2
-
72
-
-
0001972236
-
Addressing the curse of imbalanced training sets: One sided selection
-
San Francisco, CA, Morgan Kaufmann
-
Kubat, M. and Matwin, S., Addressing the curse of imbalanced training sets: One sided selection. Proceedings of the 14th International Conference on Machine Learning, San Francisco, CA, Morgan Kaufmann, 1997.
-
(1997)
Proceedings of the 14th International Conference on Machine Learning
-
-
Kubat, M.1
Matwin, S.2
-
73
-
-
85055164869
-
-
AAAIWorkshop, Learning From Imbalanced Datasets, Papers FromTheAAAIWorkshop, AAAI Press, Menlo Park, CA
-
Japkowicz, N., Learning from imbalanced datasets: A comparison of various strategies. AAAIWorkshop, Learning From Imbalanced Datasets, Papers FromTheAAAIWorkshop, AAAI Press, Menlo Park, CA, 2000.
-
(2000)
Learning from imbalanced datasets: A comparison of various strategies
-
-
Japkowicz, N.1
-
76
-
-
34247515897
-
Quantitative structure-activity relationship modeling on in vitro endocrine effects and metabolic stability involving 26 selected brominated flame retardants
-
Harju, M., Hamers, T., Kamstra, J. H., Sonneveld, E., Boon, J. P., Tysklind, M., and Andersson, P. L., Quantitative structure-activity relationship modeling on in vitro endocrine effects and metabolic stability involving 26 selected brominated flame retardants. Environ. Toxicol. Chem. 2007, 26, 816-826.
-
(2007)
Environ. Toxicol. Chem.
, vol.26
, pp. 816-826
-
-
Harju, M.1
Hamers, T.2
Kamstra, J.H.3
Sonneveld, E.4
Boon, J.P.5
Tysklind, M.6
Andersson, P.L.7
-
77
-
-
60549084724
-
Synthesis and QSAR evaluation of 2-(substituted phenyl)-1H-benzimidazoles and [2-(substituted phenyl)-benzimidazol-1-Yl]-pyridin-3-Yl-methanones
-
Sharma, D., Narasimhan, B., Kumar, P., and Jalbout, A., Synthesis and QSAR evaluation of 2-(substituted phenyl)-1H-benzimidazoles and [2-(substituted phenyl)-benzimidazol-1-Yl]-pyridin-3-Yl-methanones. Eur. J. Med. Chem. 2009, 44, 1119-1127.
-
(2009)
Eur. J. Med. Chem.
, vol.44
, pp. 1119-1127
-
-
Sharma, D.1
Narasimhan, B.2
Kumar, P.3
Jalbout, A.4
-
78
-
-
41849137935
-
QSAR models for predicting in vivo aquatic toxicity of chlorinated alkanes to fish
-
Zvinavashe, E., van den, B. H., Soffers, A. E., Vervoort, J., Freidig, A., Murk, A. J., and Rietjens, I. M., QSAR models for predicting in vivo aquatic toxicity of chlorinated alkanes to fish. Chem. Res. Toxicol. 2008, 21, 739-745.
-
(2008)
Chem. Res. Toxicol.
, vol.21
, pp. 739-745
-
-
Zvinavashe, E.1
van Den, B.H.2
Soffers, A.E.3
Vervoort, J.4
Freidig, A.5
Murk, A.J.6
Rietjens, I.M.7
-
79
-
-
33645464931
-
Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols
-
Padmanabhan, J., Parthasarathi, R., Subramanian, V., and Chattaraj, P. K., Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols. Chem. Res. Toxicol. 2006, 19, 356-364.
-
(2006)
Chem. Res. Toxicol.
, vol.19
, pp. 356-364
-
-
Padmanabhan, J.1
Parthasarathi, R.2
Subramanian, V.3
Chattaraj, P.K.4
-
80
-
-
33244474244
-
Development and evaluation of an in silico model for HERG binding
-
Song, M. and Clark, M., Development and evaluation of an in silico model for HERG binding. J. Chem. Inf. Model. 2006, 46, 392-400.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 392-400
-
-
Song, M.1
Clark, M.2
-
81
-
-
34250832783
-
QSAR analyses of skin penetration enhancers
-
Iyer, M., Zheng, T., Hopfinger, A. J., and Tseng, Y. J., QSAR analyses of skin penetration enhancers. J. Chem. Inf. Model. 2007, 47, 1130-1149.
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1130-1149
-
-
Iyer, M.1
Zheng, T.2
Hopfinger, A.J.3
Tseng, Y.J.4
-
82
-
-
1842740111
-
Combinatorial QSAR of ambergris fragrance compounds
-
Kovatcheva, A., Golbraikh, A., Oloff, S., Xiao, Y. D., Zheng, W., Wolschann, P., Buchbauer, G., and Tropsha, A., Combinatorial QSAR of ambergris fragrance compounds. J. Chem. Inf. Comput. Sci. 2004, 44, 582-595.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 582-595
-
-
Kovatcheva, A.1
Golbraikh, A.2
Oloff, S.3
Xiao, Y.D.4
Zheng, W.5
Wolschann, P.6
Buchbauer, G.7
Tropsha, A.8
-
83
-
-
33745341752
-
Combinatorial QSAR modeling of P-glycoprotein substrates
-
de Cerqueira, L. P., Golbraikh, A., Oloff, S., Xiao, Y., and Tropsha, A., Combinatorial QSAR modeling of P-glycoprotein substrates. J. Chem. Inf. Model. 2006, 46, 1245-1254.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1245-1254
-
-
de Cerqueira, L.P.1
Golbraikh, A.2
Oloff, S.3
Xiao, Y.4
Tropsha, A.5
-
84
-
-
33845735189
-
3D QSAR studies on protein tyrosine phosphatase 1B inhibitors: Comparison of the quality and predictivity among 3D QSAR models obtained from different conformer-based alignments
-
Pandey, G. and Saxena, A. K., 3D QSAR studies on protein tyrosine phosphatase 1B inhibitors: Comparison of the quality and predictivity among 3D QSAR models obtained from different conformer-based alignments. J. Chem. Inf. Model. 2006, 46, 2579-2590.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 2579-2590
-
-
Pandey, G.1
Saxena, A.K.2
-
85
-
-
33749004016
-
Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the Schiff base applicability domain for skin sensitization
-
Roberts, D. W., Aptula, A. O., and Patlewicz, G., Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the Schiff base applicability domain for skin sensitization. Chem. Res. Toxicol. 2006, 19, 1228-1233.
-
(2006)
Chem. Res. Toxicol.
, vol.19
, pp. 1228-1233
-
-
Roberts, D.W.1
Aptula, A.O.2
Patlewicz, G.3
-
86
-
-
2842540339
-
Selection of the best calibration sample subset for multivariate regression
-
Ferré, J. and Rius, F. X., Selection of the best calibration sample subset for multivariate regression. Anal. Chem. 1996, 68, 1565-1571.
-
(1996)
Anal. Chem.
, vol.68
, pp. 1565-1571
-
-
Ferré, J.1
Rius, F.X.2
-
87
-
-
0031080923
-
Constructing D-optimal designs from a list of candidate samples
-
Ferré, J. and Rius, F. X., Constructing D-optimal designs from a list of candidate samples. Trends Anal. Chem. 1997, 16, 70-73.
-
(1997)
Trends Anal. Chem.
, vol.16
, pp. 70-73
-
-
Ferré, J.1
Rius, F.X.2
-
88
-
-
85055170429
-
-
Maesschalck, R. De., Estienne, F., Verdú-Andrés, J., Candolfi, A., Centner, V., Despagne, F., Jouan-Rimbaud, D., Walczak, B., Massart, D. L., Jong, S., de Noord, O. E. D., Puel, C., and Vandeginste, B. M. G., PCR tutorial. 10. Selection and representativity of the calibration sample subset, http://www.vub.ac.be/fabi/multi/pcr/chaps/chap10.html#fin, 2008.
-
(2008)
PCR tutorial. 10. Selection and representativity of the calibration sample subset
-
-
de Maesschalck, R.1
Estienne, F.2
Verdú-Andrés, J.3
Candolfi, A.4
Centner, V.5
Despagne, F.6
Jouan-Rimbaud, D.7
Walczak, B.8
Massart, D.L.9
Jong, S.10
de Noord, O.E.D.11
Puel, C.12
Vandeginste, B.M.G.13
-
89
-
-
84894887900
-
Computer-aided design of experiments
-
Kennard, R. W. and Stone, L. A., Computer-aided design of experiments. Technometrics 1969, 11, 137-148.
-
(1969)
Technometrics
, vol.11
, pp. 137-148
-
-
Kennard, R.W.1
Stone, L.A.2
|