-
6
-
-
0003753097
-
-
Robbins, T., Ed.; Pentice Hall, Inc.: New Jersey
-
Jang, J.S.; Sun, C.T.; Mizutani, E. Neuro-Fuzzy and Soft Computing; A Computational Approach to Learning and Machine Intelligence, Robbins, T., Ed.; Pentice Hall, Inc.: New Jersey, 1997.
-
(1997)
Neuro-Fuzzy and Soft Computing; A Computational Approach to Learning and Machine Intelligence
-
-
Jang, J.S.1
Sun, C.T.2
Mizutani, E.3
-
7
-
-
77958029276
-
Quantitative Correlations of Physical and Chemical Properties with Chemical Structure; Utility for Prediction
-
(2010)
-
Katritzky, A.; Kuanar, M.; Slavov, S.; Hall, C.; Karelson, M.; Kahn, I.; Dobchev, D. (2010). Quantitative Correlations of Physical and Chemical Properties with Chemical Structure; Utility for Prediction. Chem. Rev., 2010, 110(10), 5714 - 5789.
-
(2010)
Chem. Rev
, vol.110
, Issue.10
, pp. 5714 -5789
-
-
Katritzky, A.1
Kuanar, M.2
Slavov, S.3
Hall, C.4
Karelson, M.5
Kahn, I.6
Dobchev, D.7
-
8
-
-
33646822473
-
Physical, chemical, and technological property correlation with chemical structure: The potential of QSPR. Zeitschrift für Naturforschung B
-
Katritzky, A.R.; Dobchev, D.A.; Karelson, M. Physical, chemical, and technological property correlation with chemical structure: The potential of QSPR. Zeitschrift für Naturforschung B. J. Chem. Sci., 2006, 61(4), 373 - 384.
-
(2006)
J. Chem. Sci
, vol.61
, Issue.4
, pp. 373 -384
-
-
Katritzky, A.R.1
Dobchev, D.A.2
Karelson, M.3
-
9
-
-
77957682824
-
Computational quantum chemistry and adaptive ligand modeling in mechanistic QSAR
-
De Benedetti, P.G.; Fanelli, F. Computational quantum chemistry and adaptive ligand modeling in mechanistic QSAR. Drug Discov. Today, 2010, 15(19-20), 859-866.
-
(2010)
Drug Discov. Today
, vol.15
, Issue.19-20
, pp. 859-866
-
-
De Benedetti, P.G.1
Fanelli, F.2
-
10
-
-
1542635881
-
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques
-
Mazzatorta, P.; Benfenati, E.; Lorenzini, P.; Vighi, M. QSAR in Ecotoxicity: An Overview of Modern Classification Techniques, J. Chem. Inf. Comput. Sci., 2004, 44, 105-112.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 105-112
-
-
Mazzatorta, P.1
Benfenati, E.2
Lorenzini, P.3
Vighi, M.4
-
11
-
-
84866674087
-
Evolutionary History of QSAR: A Review
-
Sharma, O.P.; Saini, N.K.; Gupta, V.; Sachdeva, K.; Arya, H. Evolutionary History of QSAR: A Review. J. Natur. Cons., 2011, 1(4), 266-272.
-
(2011)
J. Natur. Cons
, vol.1
, Issue.4
, pp. 266-272
-
-
Sharma, O.P.1
Saini, N.K.2
Gupta, V.3
Sachdeva, K.4
Arya, H.5
-
12
-
-
0036985975
-
On the information content of 2D and 3D descriptors for QSAR
-
Oprea, T.I. On the information content of 2D and 3D descriptors for QSAR. J. Braz. Chem. Soc., 2002, 13(6), 811-815.
-
(2002)
J. Braz. Chem. Soc
, vol.13
, Issue.6
, pp. 811-815
-
-
Oprea, T.I.1
-
13
-
-
23844539732
-
Interpreting Computational Neural Network Quantitative Structure-Property Relationship Models: A Detailed Interpretation of the Weights and Biases
-
Guha, R.; Stanton, D.T.; Jurs, P.C. Interpreting Computational Neural Network Quantitative Structure-Property Relationship Models: A Detailed Interpretation of the Weights and Biases. J. Chem. Inf. Mod. 2005, 45, 1109.
-
(2005)
J. Chem. Inf. Mod
, vol.45
, pp. 1109
-
-
Guha, R.1
Stanton, D.T.2
Jurs, P.C.3
-
14
-
-
84863686834
-
Quantitative Structure-Activity/Property Relationships: The Ubiquitous Links between Cause and Effect
-
Berhanu, W.M.; Pillai, G.G.; Oliferenko, A.A.; Katritzky, A.R. Quantitative Structure-Activity/Property Relationships: The Ubiquitous Links between Cause and Effect. Chem.Plus.Chem, 2012, 77(7), 507-517.
-
(2012)
Chem.Plus.Chem
, vol.77
, Issue.7
, pp. 507-517
-
-
Berhanu, W.M.1
Pillai, G.G.2
Oliferenko, A.A.3
Katritzky, A.R.4
-
16
-
-
18144404059
-
Correlation of Boiling Points With Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
-
Katritzky, A.R.; Mu, L.; Lobanov, V. S.; Karelson, M. Correlation of Boiling Points With Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics. J. Phys. Chem. 1996, 100, 10400-10407.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 10400-10407
-
-
Katritzky, A.R.1
Mu, L.2
Lobanov, V.S.3
Karelson, M.4
-
17
-
-
84857771062
-
Fragment-based development of HCV protease inhibitors for the treatment of hepatitis C
-
Karelson, M.; Dobchev, D.A.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. Fragment-based development of HCV protease inhibitors for the treatment of hepatitis C. Curr. Comput-Aid. Drug Des., 2012, 8(1), 55 - 61.
-
(2012)
Curr. Comput-Aid. Drug Des
, vol.8
, Issue.1
, pp. 55 -61
-
-
Karelson, M.1
Dobchev, D.A.2
Karelson, G.3
Tamm, T.4
Tämm, K.5
Nikonov, A.6
Mutso, M.7
Merits, A.8
-
18
-
-
47349120200
-
QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds
-
Katritzky, A.R.; Slavov, S.H.; Dobchev, D.A.; Karelson, M. QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds. Bioorgan. Med. Chem., 2008, 16(14), 7055 - 7069.
-
(2008)
Bioorgan. Med. Chem
, vol.16
, Issue.14
, pp. 7055 -7069
-
-
Katritzky, A.R.1
Slavov, S.H.2
Dobchev, D.A.3
Karelson, M.4
-
19
-
-
84861871524
-
QSAR prediction of HIV inhibition activity of styrylquinoline derivatives by genetic algorithm coupled with multiple linear regressions
-
Goudarzi, N.; Goodarzi, M.; Chen, T. QSAR prediction of HIV inhibition activity of styrylquinoline derivatives by genetic algorithm coupled with multiple linear regressions. Med. Chem. Res., 2012, 21(4), 437-443.
-
(2012)
Med. Chem. Res
, vol.21
, Issue.4
, pp. 437-443
-
-
Goudarzi, N.1
Goodarzi, M.2
Chen, T.3
-
20
-
-
34250630576
-
Comparison Between 2D and 3D-QSAR Approaches to Correlate Inhibitor Activity for a Series of Indole Amide Hydroxamic Acid
-
Katritzky, A.R.; Slavov, S.; Dobchev, D.A.; Karelson, M. Comparison Between 2D and 3D-QSAR Approaches to Correlate Inhibitor Activity for a Series of Indole Amide Hydroxamic Acid. QSAR Comb. Sc., 2007, 26(3), 333 - 345.
-
(2007)
QSAR Comb. Sc
, vol.26
, Issue.3
, pp. 333 -345
-
-
Katritzky, A.R.1
Slavov, S.2
Dobchev, D.A.3
Karelson, M.4
-
21
-
-
33748868145
-
A partial least squares regression study with antioxidant flavonoid compounds
-
Weber, K.C.; Honório, K.M.; Bruni, A.T.; Andricopulo, A.D.; da Silva, A.B.F. A partial least squares regression study with antioxidant flavonoid compounds. Struct. Chem., 2006, 17(3), 307-313.
-
(2006)
Struct. Chem
, vol.17
, Issue.3
, pp. 307-313
-
-
Weber, K.C.1
Honório, K.M.2
Bruni, A.T.3
Andricopulo, A.D.4
da Silva, A.B.F.5
-
22
-
-
84861127413
-
T QSAR and QSPR model interpretation using partial least squares (PLS) analysis
-
Stanton D,T QSAR and QSPR model interpretation using partial least squares (PLS) analysis. Curr Comput-Aid. Drug Des., 2012, 8(2), 107-27.
-
(2012)
Curr Comput-Aid Drug Des
, vol.8
, Issue.2
, pp. 107-127
-
-
Stanton, D.1
-
23
-
-
20844451562
-
An automated PLS search for biologically relevant QSAR descriptors
-
Olah, M.; Bologa, C.; Oprea, Y.I. An automated PLS search for biologically relevant QSAR descriptors, J. Comput Aid. Mol. Des., 2004, 18, 437-449.
-
(2004)
J. Comput Aid. Mol. Des
, vol.18
, pp. 437-449
-
-
Olah, M.1
Bologa, C.2
Oprea, Y.I.3
-
25
-
-
9144270576
-
Computational techniques for diversity analysis and compound classification
-
Kitchen, D.B.; Stahura, F.L.; Bajorath, J. Computational techniques for diversity analysis and compound classification. Mini Rev. Med. Chem., 2004, 4(10), 1029-39.
-
(2004)
Mini Rev. Med. Chem
, vol.4
, Issue.10
, pp. 1029-1039
-
-
Kitchen, D.B.1
Stahura, F.L.2
Bajorath, J.3
-
31
-
-
40049095552
-
QSAR study of neuraminidase inhibitors based on heuristic method and radial basis function network
-
Lu, W.J.; Chen, Y.L.; Ma, W.P.; Zhang, X.Y.; Luan, F.; Liu, M.C.; Chen, X.G.; Hu, Z.D. QSAR study of neuraminidase inhibitors based on heuristic method and radial basis function network. Eur. J. Med. Chem., 2008, 43, 569-576.
-
(2008)
Eur. J. Med. Chem
, vol.43
, pp. 569-576
-
-
Lu, W.J.1
Chen, Y.L.2
Ma, W.P.3
Zhang, X.Y.4
Luan, F.5
Liu, M.C.6
Chen, X.G.7
Hu, Z.D.8
-
32
-
-
34248389661
-
QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN
-
Gharagheizi, F. QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN. Comput. Mater. Sci., 2007, 40, 159-167.
-
(2007)
Comput. Mater. Sci
, vol.40
, pp. 159-167
-
-
Gharagheizi, F.1
-
33
-
-
0036368719
-
Application of Neural Networks to Large Dataset QSAR, Virtual Screening, and Library Design
-
English, L. B. Ed., Springer Protocols: New Jersey
-
Winkler, D.A.; Burden, F.R. Application of Neural Networks to Large Dataset QSAR, Virtual Screening, and Library Design. In: Combinatorial Library, Methods in Molecular Biology. English, L. B. Ed., Springer Protocols: New Jersey, 2002, pp. 325-367.
-
(2002)
Combinatorial Library, Methods in Molecular Biology
, pp. 325-367
-
-
Winkler, D.A.1
Burden, F.R.2
-
36
-
-
0040864988
-
Principles of Risk Minimization for Learning Theory
-
Moody, J. E.; Hanson, S.J.; Lippmann, R.P. Eds.; Morgan Kaufmann Publishers, Inc.: Massachusetts
-
Vapnik, V. Principles of Risk Minimization for Learning Theory. In Advances in Neural Information Processing Systems, Moody, J. E.; Hanson, S.J.; Lippmann, R.P. Eds.; Morgan Kaufmann Publishers, Inc.: Massachusetts, 1992, Vol. 4.
-
(1992)
Advances in Neural Information Processing Systems
, vol.4
-
-
Vapnik, V.1
-
37
-
-
66249095188
-
Virtual screening for cytochromes P450: Successes of machine learning filters
-
Burton, J.; Ijjaali, I.; Petitet, F.; Michel, A.; Vercauteren, D.P. Virtual screening for cytochromes P450: successes of machine learning filters. Comb. Chem. HTS., 2009, 12, 369-382.
-
(2009)
Comb. Chem. HTS
, vol.12
, pp. 369-382
-
-
Burton, J.1
Ijjaali, I.2
Petitet, F.3
Michel, A.4
Vercauteren, D.P.5
-
38
-
-
58149099516
-
In silico functional profiling of small molecules and its applications
-
Sato, T.; Matsuo, Y.; Honma, T.; Yokoyama, S. In silico functional profiling of small molecules and its applications. J. Med. Chem., 2008, 25, 7705-7716.
-
(2008)
J. Med. Chem
, vol.25
, pp. 7705-7716
-
-
Sato, T.1
Matsuo, Y.2
Honma, T.3
Yokoyama, S.4
-
39
-
-
27144489164
-
A tutorial on support vector machines for pattern recognition
-
Burges, C.J.C. A tutorial on support vector machines for pattern recognition. Data Min. Knowl. Disc., 1998, 2(2), 121-167.
-
(1998)
Data Min. Knowl. Disc
, vol.2
, Issue.2
, pp. 121-167
-
-
Burges, C.J.C.1
-
42
-
-
0037365194
-
Active Learning with Support Vector Machines in the Drug Discovery Process
-
Warmuth et al., Active Learning with Support Vector Machines in the Drug Discovery Process. J. Chem.Inf. Comput. Sci., 2003, 43(2): 667-673
-
(2003)
J Chem. Inf. Comput. Sci
, vol.43
, Issue.2
, pp. 667-673
-
-
Warmuth1
-
43
-
-
37249038567
-
Non-linear SVM approaches to QSPR/QSAR studies and drug design
-
Doucet, J.P.; Barbault, F.; Xia, H.; Panaye, A.; Fan, B. Non-linear SVM approaches to QSPR/QSAR studies and drug design. Curr. Comput. Aid. Drug Des., 2007, 3, 263-289.
-
(2007)
Curr. Comput. Aid. Drug Des
, vol.3
, pp. 263-289
-
-
Doucet, J.P.1
Barbault, F.2
Xia, H.3
Panaye, A.4
Fan, B.5
-
44
-
-
58149203252
-
Support vector machines and its applications in chemistry. Chemom
-
Li, H.; Liang, Y.; Xu, Q. Support vector machines and its applications in chemistry. Chemom. Intell. Lab. Syst., 2009, 95,188-198.
-
(2009)
Intell. Lab. Syst
, vol.95
, pp. 188-198
-
-
Li, H.1
Liang, Y.2
Xu, Q.3
-
46
-
-
0003764428
-
-
Department of Statistics, Stanford University; Stanford, CA, Nov, (revised Aug 1990)
-
Friedman, J. Multivariate Adaptive Regression Splines, Technical Report No. 102, Laboratory for Computational Statistics, Department of Statistics, Stanford University; Stanford, CA, Nov, 1988 (revised Aug 1990).
-
(1988)
Multivariate Adaptive Regression Splines, Technical Report No. 102, Laboratory for Computational Statistics
-
-
Friedman, J.1
-
47
-
-
24644487132
-
Genetic programming in data mining for drug discovery
-
Ghosh, A.; Jain, L.C., Ed.; Springer: Berlin
-
Langdon, W.B. and Barrett, S.J. Genetic programming in data mining for drug discovery. In: Ghosh, A.; Jain, L.C., Ed.; Evolutionary Computing in Data Mining. Springer: Berlin, 2004, pp. 211-235.
-
(2004)
Evolutionary Computing in Data Mining
, pp. 211-235
-
-
Langdon, W.B.1
Barrett, S.J.2
-
48
-
-
5444266247
-
Evaluation of mutual information and genetic programming for feature selection in QSAR
-
Venkatraman, V.; Dalby, A.R.; Yang, Z.R. Evaluation of mutual information and genetic programming for feature selection in QSAR, J. Chem. Inf. Comp. Sci., 2004, 44, 1686-1692.
-
(2004)
J. Chem. Inf. Comp. Sci
, vol.44
, pp. 1686-1692
-
-
Venkatraman, V.1
Dalby, A.R.2
Yang, Z.R.3
-
49
-
-
34247214462
-
Feature selection and molecular classification of cancer using genetic programming
-
Yu, J.; Yu, J.; Almal, A.A.; Dhanasekaran, S.M.; Ghosh, D.; Worzel, W.P.; Chinnaiyan, A.M. Feature selection and molecular classification of cancer using genetic programming. Neoplasia, 2007, 9(4), 292-303.
-
(2007)
Neoplasia
, vol.9
, Issue.4
, pp. 292-303
-
-
Yu, J.1
Yu, J.2
Almal, A.A.3
Dhanasekaran, S.M.4
Ghosh, D.5
Worzel, W.P.6
Chinnaiyan, A.M.7
-
50
-
-
70350125156
-
Genetic programming for QSAR investigation of docking energy
-
Archetti, F.; Giordani, I.; Vanneschi, L.; Genetic programming for QSAR investigation of docking energy, Appl. Soft Comput., 2010, 10, 170-182.
-
(2010)
Appl. Soft Comput
, vol.10
, pp. 170-182
-
-
Archetti, F.1
Giordani, I.2
Vanneschi, L.3
-
51
-
-
36148998343
-
Genetic programming for computational pharmacokinetics in drug discovery and development
-
Archetti, F.; Messina, E.; Lanzeni, S.; Vanneschi, L. Genetic programming for computational pharmacokinetics in drug discovery and development, Genet. Program. Evol. M., 2007, 8(4), 17-26.
-
(2007)
Genet Program. Evol. M
, vol.8
, Issue.4
, pp. 17-26
-
-
Archetti, F.1
Messina, E.2
Lanzeni, S.3
Vanneschi, L.4
-
56
-
-
84877874626
-
State of the science: Use of biomarkers and imaging in diagnosis and management of Alzheimer disease
-
Fraller, D.B. State of the science: use of biomarkers and imaging in diagnosis and management of Alzheimer disease. J. Neurosci. Nurs., 2013, 45, 63-70.
-
(2013)
J. Neurosci. Nurs
, vol.45
, pp. 63-70
-
-
Fraller, D.B.1
-
57
-
-
72049130805
-
Hypothetical model of dynamic biomarkers of the Alzheimer's pathological cascade
-
Jack, C.R.; Jr, Knopman D. S.; Jagust, W.J.; Shaw, L.M.; Aisen, P.S.; Weiner, M.W.; Petersen, R.C.; Trojanowski, J.Q. Hypothetical model of dynamic biomarkers of the Alzheimer's pathological cascade. Lancet Neurol., 2010, 9, 119-128.
-
(2010)
Lancet Neurol
, vol.9
, pp. 119-128
-
-
Jack, C.R.1
Jr Knopman, D.S.2
Jagust, W.J.3
Shaw, L.M.4
Aisen, P.S.5
Weiner, M.W.6
Petersen, R.C.7
Trojanowski, J.Q.8
-
58
-
-
84896322818
-
A diagnostic methodology for Alzheimer's disease
-
Hsu, W.C.; Denq, C.; Chen, Su-S. A diagnostic methodology for Alzheimer's disease, J. Clin. Bioinfo., 2013, 3, 9.
-
(2013)
J. Clin. Bioinfo
, vol.3
, pp. 9
-
-
Hsu, W.C.1
Denq, C.2
Chen, S.3
-
59
-
-
33646861609
-
QSAR study of 1,4-dihydropyridine calcium channel antagonists based on gene expression programming
-
Si, H.Z.; Wang, T.; Zhang, K.J.; Hua, Z.D.; Fan, B.T. QSAR study of 1,4-dihydropyridine calcium channel antagonists based on gene expression programming, Bioorgan. Med. Chem., 2004, 14, 4834-4841.
-
(2004)
Bioorgan. Med. Chem
, vol.14
, pp. 4834-4841
-
-
Si, H.Z.1
Wang, T.2
Zhang, K.J.3
Hua, Z.D.4
Fan, B.T.5
-
60
-
-
79952363629
-
Jian-Ping Zhou , Qi Huang , Huan- Zhang Xie.Lin-Li Li , Sheng-Yong Yang, Discovery of novel mGluR1 antagonists: A multistep virtual screening approach based on an SVM model and a pharmacophore hypothesis significantly increases the hit rate and enrichment factor
-
Li , G-B.; Yang, L-L.; Feng, S.; Jian-Ping Zhou , Qi Huang , Huan- Zhang Xie.Lin-Li Li , Sheng-Yong Yang, Discovery of novel mGluR1 antagonists: A multistep virtual screening approach based on an SVM model and a pharmacophore hypothesis significantly increases the hit rate and enrichment factor. Bioorgan. Med. Chem. Let., 2011, 21, 1736-1740.
-
(2011)
Bioorgan. Med. Chem. Let
, vol.21
, pp. 1736-1740
-
-
Li, G.-B.1
Yang, L.-L.2
Feng, S.3
-
61
-
-
77956166424
-
Docking to Erlotinib Off-Targets Leads to Inhibitors of Lung Cancer Cell Proliferation with Suitable in Vitro Pharmacokinetics
-
Li, L. W.; Li, J.; Khanna, M.; Jo, I.; Baird, J. P.; Meroueh, S. O. Docking to Erlotinib Off-Targets Leads to Inhibitors of Lung Cancer Cell Proliferation with Suitable in Vitro Pharmacokinetics, ACS Med. Chem. Lett., 2010, 1, 229.
-
(2010)
ACS Med. Chem. Lett
, vol.1
, pp. 229
-
-
Li, L.W.1
Li, J.2
Khanna, M.3
Jo, I.4
Baird, J.P.5
Meroueh, S.O.6
-
62
-
-
79955401050
-
Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation
-
Li L.; Khanna, M.; Jo, I.; Wang, F.; Ashpole, N.M.; Hudmon, A.; Meroueh, S.O. Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation, J. Chem. Inf. Model, 2011, 51, 755-759.
-
(2011)
J. Chem. Inf. Model
, vol.51
, pp. 755-759
-
-
Li, L.1
Khanna, M.2
Jo, I.3
Wang, F.4
Ashpole, N.M.5
Hudmon, A.6
Meroueh, S.O.7
-
63
-
-
0035960060
-
Quantitative Structure-Antitumor Activity Relationships of Camptothecin Analogues: Cluster Analysis and Genetic Algorithm-Based Studies
-
Fan, Y.; Shi, L.M.; Kohn, K.W.; Pommier, Y.; Weinstein, J.N.; Quantitative Structure-Antitumor Activity Relationships of Camptothecin Analogues: Cluster Analysis and Genetic Algorithm-Based Studies, J. Med. Chem., 2001, 44, 3254-3263.
-
(2001)
J. Med Chem
, vol.44
, pp. 3254-3263
-
-
Fan, Y.1
Shi, L.M.2
Kohn, K.W.3
Pommier, Y.4
Weinstein, J.N.5
-
64
-
-
0032543518
-
Molecular modeling studies of the DNA - topoisomerase I ternary cleavable complexe with camptothecin
-
Fan, Y.; Weinstein, J.N.; Kohn, K.W.; Shi, L.M.; Pommier, Y. Molecular modeling studies of the DNA - topoisomerase I ternary cleavable complexe with camptothecin. J. Med. Chem.,1998, 41, 2216-2226.
-
(1998)
J. Med. Chem
, vol.41
, pp. 2216-2226
-
-
Fan, Y.1
Weinstein, J.N.2
Kohn, K.W.3
Shi, L.M.4
Pommier, Y.5
-
65
-
-
19544386838
-
Study of probabilistic neural networks to classify the active compounds in medicinal plants
-
Xue, C.X.; Zhang, X.Y.; Liu, M.C.; Hu, Z.D.; Fan, B.T. Study of probabilistic neural networks to classify the active compounds in medicinal plants. J. Pharm. Biomed. An., 2005, 38, 497-507.
-
(2005)
J. Pharm. Biomed. An
, vol.38
, pp. 497-507
-
-
Xue, C.X.1
Zhang, X.Y.2
Liu, M.C.3
Hu, Z.D.4
Fan, B.T.5
-
66
-
-
57949085600
-
Prediction of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas based on the heuristic method, support vector machine and projection pursuit regression
-
Yuan, Y.; Zhang, R.; Hu, R.; Ruan. Prediction of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas based on the heuristic method, support vector machine and projection pursuit regression, Eur. J. Med. Chem., 2009, 44, 25-34.
-
(2009)
Eur. J. Med. Chem
, vol.44
, pp. 25-34
-
-
Yuan, Y.1
Zhang, R.2
Hu3
Ruan, R.4
-
67
-
-
72049084491
-
Quantitative structure-activity relationships studies of CCR5 inhibitors and toxicity of aromatic compounds using gene expression programming
-
Shi, W.; Zhang, X.; Shen, Q. Quantitative structure-activity relationships studies of CCR5 inhibitors and toxicity of aromatic compounds using gene expression programming. Eur. J. Med. Chem., 2010, 45, 49-54.
-
(2010)
Eur. J. Med. Chem
, vol.45
, pp. 49-54
-
-
Shi, W.1
Zhang, X.2
Shen, Q.3
-
68
-
-
77649185953
-
Support vector machines: Development of QSAR models for predicting anti-HIV-1activity of TIBO derivatives
-
Darnag, R.; Mazouz, E.L.M.; Schmitzer, A.; Villemin, D.; Jarid, A.; Cherqaoui, D. Support vector machines: Development of QSAR models for predicting anti-HIV-1activity of TIBO derivatives. Eur. J. Med. Chem., 2010, 45, 1590-1597.
-
(2010)
Eur. J. Med. Chem
, vol.45
, pp. 1590-1597
-
-
Darnag, R.1
Mazouz, E.L.M.2
Schmitzer, A.3
Villemin, D.4
Jarid, A.5
Cherqaoui, D.6
-
69
-
-
0037057562
-
Use of the Kohonen Neural Network for Rapid Screening of Ex Vivo Anti- HIV Activity of Styrylquinolines
-
Polanski, J.; Zouhiri, F.; Jeanson, L.; Desmaele, D.; d'Angelo, J.; Mouscadet, J-F.; Gieleciak, R.; Gasteiger, J.; Bret, M.L. Use of the Kohonen Neural Network for Rapid Screening of Ex Vivo Anti- HIV Activity of Styrylquinolines, J. Med. Chem., 2002, 45, 4647- 4654.
-
(2002)
J. Med. Chem
, vol.45
, pp. 4647-4654
-
-
Polanski, J.1
Zouhiri, F.2
Jeanson, L.3
Desmaele, D.4
d'Angelo, J.5
Mouscadet, J.-F.6
Gieleciak, R.7
Gasteiger, J.8
Bret, M.L.9
-
70
-
-
0037208305
-
Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures
-
Niwa, T. Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures, J. Chem. Inf. Comput. Sci., 2003, 43, 113-119.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 113-119
-
-
Niwa, T.1
-
71
-
-
77951788893
-
QSAR study of pharmacological permeabilities
-
Karelson, M.; Karelson, G.; Tamm, T.; Tulp, I.; Jänes, J.; Tämm, K.; Lomaka, A.; Savchenko, D.; Dobchev, D. QSAR study of pharmacological permeabilities. ARKIVOC, 2009, (ii), 218-238.
-
(2009)
ARKIVOC
, pp. 218-238
-
-
Karelson, M.1
Karelson, G.2
Tamm, T.3
Tulp, I.4
Jänes, J.5
Tämm, K.6
Lomaka, A.7
Savchenko, D.8
Dobchev, D.9
-
72
-
-
19544393375
-
A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors
-
Tobita, M.; Nishikawa, T.; Nagashima, R. A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors. Bioorgan. Med. Chem. Lett., 2005, 15, 2886-2890.
-
(2005)
Bioorgan. Med. Chem. Lett
, vol.15
, pp. 2886-2890
-
-
Tobita, M.1
Nishikawa, T.2
Nagashima, R.3
-
73
-
-
67749122287
-
Predictive models, based on classification algorithms, for compounds potentially active as mitochondrial ATP-sensitive potassium channel openers
-
Coi, A.; Bianucci, A.M.; Calderone, V.; Testai, L.; Digiacomo, M.; Rapposelli, S.; Balsamo, A.; Predictive models, based on classification algorithms, for compounds potentially active as mitochondrial ATP-sensitive potassium channel openers. Bioorgan Med. Chem., 2009, 17, 5565-5571.
-
(2009)
Bioorgan Med. Chem
, vol.17
, pp. 5565-5571
-
-
Coi, A.1
Bianucci, A.M.2
Calderone, V.3
Testai, L.4
Digiacomo, M.5
Rapposelli, S.6
Balsamo, A.7
-
74
-
-
0842281274
-
A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors
-
Molnar, L.; Keseru, G.M.; Papp, A.; Gulyasc, Z.; Darvasb, F. A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors. Bioorgan. Med. Chem. Let., 2004, 14, 851-853.
-
(2004)
Bioorgan. Med. Chem. Let
, vol.14
, pp. 851-853
-
-
Molnar, L.1
Keseru, G.M.2
Papp, A.3
Gulyasc, Z.4
Darvasb, F.5
-
75
-
-
84864346941
-
Quantitative structure-activity relationship prediction of blood-to-brain partitioning behavior using support vector machine
-
Golmohammadi, H.; Dashtbozorgi, Z.; Acree Jr., W.E. Quantitative structure-activity relationship prediction of blood-to-brain partitioning behavior using support vector machine.Euro. J. Pharm. Sci., 2012, 47, 421-429.
-
(2012)
Euro J. Pharm. Sci
, vol.47
, pp. 421-429
-
-
Golmohammadi, H.1
Dashtbozorgi, Z.2
Acree, W.E.3
-
76
-
-
34247282150
-
A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets
-
Piotrowski, P.L.; Sumpter, B.G.; Malling, H.V.; Wassom, J.S.; Lu, P.Y.; Brothers, R.A.; Sega, G.A.; Martin, S.A.; Parang, M. A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets, J. Chem. Inf. Model., 2007, 47, 676-685.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 676-685
-
-
Piotrowski, P.L.1
Sumpter, B.G.2
Malling, H.V.3
Wassom, J.S.4
Lu, P.Y.5
Brothers, R.A.6
Sega, G.A.7
Martin, S.A.8
Parang, M.9
-
77
-
-
77953662145
-
Prediction of Cell- Penetrating Peptides Using Artificial Neural Networks
-
Dobchev, D.A.; Mäger, I.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, K.; Jänes, J.; Langel, U.; Karelson, M. Prediction of Cell- Penetrating Peptides Using Artificial Neural Networks. Curr. Comput. Aid. Drug Des., 2010, 6, 79-80.
-
(2010)
Curr. Comput. Aid. Drug Des
, vol.6
, pp. 79-80
-
-
Dobchev, D.A.1
Mäger, I.2
Tulp, I.3
Karelson, G.4
Tamm, T.5
Tämm, K.6
Jänes, J.7
Langel, U.8
Karelson, M.9
-
78
-
-
13344285267
-
Optimisation algorithms and natural computing in drug discovery
-
Solmajer; Zupan. Optimisation algorithms and natural computing in drug discovery. Drug Discov. Tod.: Technologies, 2004, 1(3): 247-252
-
(2004)
Drug Discov. Tod.: Technologies
, vol.1
, Issue.3
, pp. 247-252
-
-
Solmajer1
Zupan2
-
79
-
-
84866686849
-
Machine Learning Techniques and Drug Design
-
Gertrudes, J.C.; Maltarollo, V.G.; Silva, R.A.; Oliveira, P.R.; Honórioa, K.M.; da Silva, A.B.F. Machine Learning Techniques and Drug Design. Cur. Med. Chem., 2012, 19, 4289-4297.
-
(2012)
Cur. Med. Chem
, vol.19
, pp. 4289-4297
-
-
Gertrudes, J.C.1
Maltarollo, V.G.2
Silva, R.A.3
Oliveira, P.R.4
Honórioa, K.M.5
da Silva, A.B.F.6
|