-
1
-
-
35148898451
-
Guidance Document on the Validation of (Quantitative) Structure-Activity Relationships [(Q)SAR] Models
-
Organisation for Economic Co-Operation and Development, Paris, France.
-
OECD, 2007. Guidance Document on the Validation of (Quantitative) Structure-Activity Relationships [(Q)SAR] Models, Organisation for Economic Co-Operation and Development, Paris, France.
-
(2007)
-
-
-
2
-
-
0038454608
-
Design and training of a neural network for predicting the solvent accessibility of proteins
-
Ahmad S., Gromiha M.M. Design and training of a neural network for predicting the solvent accessibility of proteins. J. Comput. Chem. 2003, 24:1313-1320.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1313-1320
-
-
Ahmad, S.1
Gromiha, M.M.2
-
3
-
-
0036006953
-
Prediction of H-1 NMR chemical shifts using neural networks
-
Aires-De-Sousa J., Hemmer M.C., Gasteiger J. Prediction of H-1 NMR chemical shifts using neural networks. Anal. Chem. 2002, 74:80-90.
-
(2002)
Anal. Chem.
, vol.74
, pp. 80-90
-
-
Aires-De-Sousa, J.1
Hemmer, M.C.2
Gasteiger, J.3
-
5
-
-
33846815342
-
i) of some cruzain ketone-based inhibitors using 2D spatial autocorrelation vectors and data-diverse ensembles of Bayesian-regularized genetic neural networks
-
i) of some cruzain ketone-based inhibitors using 2D spatial autocorrelation vectors and data-diverse ensembles of Bayesian-regularized genetic neural networks. QSAR Comb. Sci. 2007, 26:27-40.
-
(2007)
QSAR Comb. Sci.
, vol.26
, pp. 27-40
-
-
Caballero, J.1
Tundidor-Camba, A.2
Fernandez, M.3
-
6
-
-
0036589086
-
Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors
-
Consonni V., Todeschini R., Pavan M. Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors. J. Chem. Inf. Comput. Sci. 2002, 42:682-692.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 682-692
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
-
7
-
-
28944449555
-
Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d]pyrimidine derivatives using artificial neural network ensembles
-
Fernandez M., Tudidor-Camba A., Caballero J. Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d]pyrimidine derivatives using artificial neural network ensembles. J. Chem. Inform. Model. 2005, 45:1884-1895.
-
(2005)
J. Chem. Inform. Model.
, vol.45
, pp. 1884-1895
-
-
Fernandez, M.1
Tudidor-Camba, A.2
Caballero, J.3
-
8
-
-
0025011645
-
Induction of cytochrome P450 by barbiturates in chick embryo hepatocytes: a quantitative structure-activity analysis
-
Hansch C., Sinclair J.F., Sinclair P.R. Induction of cytochrome P450 by barbiturates in chick embryo hepatocytes: a quantitative structure-activity analysis. Quant. Struct.-Act. Relat. 1990, 9:223-226.
-
(1990)
Quant. Struct.-Act. Relat.
, vol.9
, pp. 223-226
-
-
Hansch, C.1
Sinclair, J.F.2
Sinclair, P.R.3
-
10
-
-
0003463297
-
Adaptation in Natural and Artificial Systems
-
The University of Michigan Press, Ann Arbor, MI. (2nd ed., (1992) Boston, MA: MIT Press).
-
Holland, J.H., 1975. Adaptation in Natural and Artificial Systems. The University of Michigan Press, Ann Arbor, MI. (2nd ed., (1992) Boston, MA: MIT Press).
-
(1975)
-
-
Holland, J.H.1
-
11
-
-
0000994201
-
Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks
-
Hunger J., Huttner G. Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks. J. Comput. Chem. 1999, 20:455-471.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 455-471
-
-
Hunger, J.1
Huttner, G.2
-
12
-
-
2442428176
-
Carbonic anhydrase inhibitors: the first QSAR study on inhibition of tumor-associated isoenzyme IX with aromatic and heterocyclic sulfonamides
-
Jaiswal M., Khadikar P.V., Scozzafava A., Supuran C.T. Carbonic anhydrase inhibitors: the first QSAR study on inhibition of tumor-associated isoenzyme IX with aromatic and heterocyclic sulfonamides. Bioorg. Med. Chem. Lett. 2004, 14:3283-3290.
-
(2004)
Bioorg. Med. Chem. Lett.
, vol.14
, pp. 3283-3290
-
-
Jaiswal, M.1
Khadikar, P.V.2
Scozzafava, A.3
Supuran, C.T.4
-
13
-
-
0003629544
-
-
University of Florida, Gainesville, FL.
-
Katritzky, A.R., Lobanov, V.S., Karelson, M., 1994. CODESSA: Reference Manual. University of Florida, Gainesville, FL.
-
(1994)
CODESSA: Reference Manual
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
14
-
-
57649158959
-
Search for new pharmacophores for antimalarial activity. Part II: synthesis and antimalarial activity of new 6-ureido-4-anilinoquinazolines
-
Madapa S., Tusi Z., Mishra A., Srivastava K., Pandey S.K., Tripathi R., Puri S.K., Batra S. Search for new pharmacophores for antimalarial activity. Part II: synthesis and antimalarial activity of new 6-ureido-4-anilinoquinazolines. Bioorg. Med. Chem. Lett. 2009, 17:222-234.
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 222-234
-
-
Madapa, S.1
Tusi, Z.2
Mishra, A.3
Srivastava, K.4
Pandey, S.K.5
Tripathi, R.6
Puri, S.K.7
Batra, S.8
-
15
-
-
57649150085
-
Search for new pharmacophores for antimalarial activity. Part I: synthesis and antimalarial activity of new 2-methyl-6-ureido-4-quinolinamides
-
Madapa S., Tusi Z., Sridhar D., Kumar A., Siddiqi M.I., Srivastava K., Rizvi A., Tripathi R., Puri S.K., Keshava G.B.S., Shukla P.K., Batra S. Search for new pharmacophores for antimalarial activity. Part I: synthesis and antimalarial activity of new 2-methyl-6-ureido-4-quinolinamides. Bioorg. Med. Chem. Lett. 2009, 17:203-221.
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 203-221
-
-
Madapa, S.1
Tusi, Z.2
Sridhar, D.3
Kumar, A.4
Siddiqi, M.I.5
Srivastava, K.6
Rizvi, A.7
Tripathi, R.8
Puri, S.K.9
Keshava, G.B.S.10
Shukla, P.K.11
Batra, S.12
-
16
-
-
0035498999
-
The impact of informatics and computational chemistry on synthesis and screening
-
Manly C.J., Louise-May S., Hammer J.D. The impact of informatics and computational chemistry on synthesis and screening. Drug Discovery Today 2001, 6:1101-1110.
-
(2001)
Drug Discovery Today
, vol.6
, pp. 1101-1110
-
-
Manly, C.J.1
Louise-May, S.2
Hammer, J.D.3
-
17
-
-
70349780547
-
Search for new pharmacophores for antimalarial activity. Part III: synthesis and bioevaluation of new 6-thioureido-4-anilinoquinazolines
-
Mishra A., Srivastava K., Tripathi R., Puri S.K., Batra S. Search for new pharmacophores for antimalarial activity. Part III: synthesis and bioevaluation of new 6-thioureido-4-anilinoquinazolines. Eur. J. Med. Chem. 2009, 44:4404-4412.
-
(2009)
Eur. J. Med. Chem.
, vol.44
, pp. 4404-4412
-
-
Mishra, A.1
Srivastava, K.2
Tripathi, R.3
Puri, S.K.4
Batra, S.5
-
18
-
-
0026597449
-
Simple method of calculating octanol water partition-coefficient
-
Moriguchi I., Hirono S., Liu Q., Nakagome I., Matsushita Y. Simple method of calculating octanol water partition-coefficient. Chem. Pharm. Bull. 1992, 40:127-130.
-
(1992)
Chem. Pharm. Bull.
, vol.40
, pp. 127-130
-
-
Moriguchi, I.1
Hirono, S.2
Liu, Q.3
Nakagome, I.4
Matsushita, Y.5
-
19
-
-
21044448353
-
Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships
-
Netzeva T.I., Worth A.P., Aldenberg T., Benigni R., Cronin M.T.D., Gramatica P., Jaworska J.S., Kahn S., Klopman G., Marchant C.A., Myatt G., Nikolova-Jeliazkova N., Patlewicz G.Y., Perkins R., Roberts D.W., Schultz T.W., Stanton D.T., Van De Sandt J.J.M., Tong W., Veith G., Yang C. Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. Altern. Lab. Anim. 2005, 33:155-173.
-
(2005)
Altern. Lab. Anim.
, vol.33
, pp. 155-173
-
-
Netzeva, T.I.1
Worth, A.P.2
Aldenberg, T.3
Benigni, R.4
Cronin, M.T.D.5
Gramatica, P.6
Jaworska, J.S.7
Kahn, S.8
Klopman, G.9
Marchant, C.A.10
Myatt, G.11
Nikolova-Jeliazkova, N.12
Patlewicz, G.Y.13
Perkins, R.14
Roberts, D.W.15
Schultz, T.W.16
Stanton, D.T.17
Van De Sandt, J.J.M.18
Tong, W.19
Veith, G.20
Yang, C.21
more..
-
20
-
-
70449627002
-
Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity
-
Pourbasheer E., Riahi S., Ganjali M.R., Norouzi P. Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity. Eur. J. Med. Chem. 2009, 44:5023-5028.
-
(2009)
Eur. J. Med. Chem.
, vol.44
, pp. 5023-5028
-
-
Pourbasheer, E.1
Riahi, S.2
Ganjali, M.R.3
Norouzi, P.4
-
21
-
-
78149445291
-
Quantitative structure-activity relationship (QSAR) study of interleukin-1 receptor associated kinase 4 (IRAK-4) inhibitor activity by the genetic algorithm and multiple linear regression (GA-MLR) method
-
Pourbasheer E., Riahi S., Ganjali M.R., Norouzi P. Quantitative structure-activity relationship (QSAR) study of interleukin-1 receptor associated kinase 4 (IRAK-4) inhibitor activity by the genetic algorithm and multiple linear regression (GA-MLR) method. J. Enzyme Inhib. Med. Chem. 2010, 25:844-853.
-
(2010)
J. Enzyme Inhib. Med. Chem.
, vol.25
, pp. 844-853
-
-
Pourbasheer, E.1
Riahi, S.2
Ganjali, M.R.3
Norouzi, P.4
-
22
-
-
80051594196
-
QSAR study of C allosteric binding site of HCV NS5B polymerase inhibitors by support vector machine
-
Pourbasheer E., Riahi S., Ganjali M.R., Norouzi P. QSAR study of C allosteric binding site of HCV NS5B polymerase inhibitors by support vector machine. Mol. Divers. 2011, 15:645-653.
-
(2011)
Mol. Divers.
, vol.15
, pp. 645-653
-
-
Pourbasheer, E.1
Riahi, S.2
Ganjali, M.R.3
Norouzi, P.4
-
23
-
-
0037784010
-
Docking and database screening reveal new classes of Plasmodium falciparum dihydrofolate reductase inhibitors
-
Rastelli G., Pacchioni S., Sirawaraporn W., Sirawaraporn R., Parenti M.D., Ferrari A.M. Docking and database screening reveal new classes of Plasmodium falciparum dihydrofolate reductase inhibitors. J. Med. Chem. 2003, 46:2834-2845.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 2834-2845
-
-
Rastelli, G.1
Pacchioni, S.2
Sirawaraporn, W.3
Sirawaraporn, R.4
Parenti, M.D.5
Ferrari, A.M.6
-
24
-
-
67349191880
-
Investigation of different linear and nonlinear chemometric methods for modeling of retention index of essential oil components: concerns to support vector machine
-
Riahi S., Pourbasheer E., Ganjali M.R., Norouzi P. Investigation of different linear and nonlinear chemometric methods for modeling of retention index of essential oil components: concerns to support vector machine. J. Hazard. Mater. 2009, 166:853-859.
-
(2009)
J. Hazard. Mater.
, vol.166
, pp. 853-859
-
-
Riahi, S.1
Pourbasheer, E.2
Ganjali, M.R.3
Norouzi, P.4
-
25
-
-
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
-
26
-
-
45949120296
-
Descriptions of molecular shape applied in studies of structure-activity and structure/property relationships
-
Rohrbaugh R.H., Jurs P.C. Descriptions of molecular shape applied in studies of structure-activity and structure/property relationships. Anal. Chim. Acta 1987, 199:99-109.
-
(1987)
Anal. Chim. Acta
, vol.199
, pp. 99-109
-
-
Rohrbaugh, R.H.1
Jurs, P.C.2
-
27
-
-
0031660150
-
Inhibition of oral bacteria by phenolic compounds. Part 1. QSAR analysis using molecular connectivity
-
Shapiro S., Guggenheim B. Inhibition of oral bacteria by phenolic compounds. Part 1. QSAR analysis using molecular connectivity. Quant. Struct.-Act. Relat. 1998, 17:327-337.
-
(1998)
Quant. Struct.-Act. Relat.
, vol.17
, pp. 327-337
-
-
Shapiro, S.1
Guggenheim, B.2
-
29
-
-
1242323060
-
-
Milano, Italy.
-
Todeschini, R., Consonni, V., mauri, A., pavan, M., 2003. DRAGON Software version 3.0, Milano, Italy.
-
(2003)
DRAGON Software version 3.0
-
-
Todeschini, R.1
Consonni, V.2
Mauri, A.3
Pavan, M.4
-
31
-
-
0038724207
-
The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha A., Gramatica P., Gombar V.K. The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb. Sci. 2003, 22:69-77.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
|