-
1
-
-
84938059688
-
“NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling
-
Ambure, P., Aher, R.B., Gajewicz, A., Puzyn, T., Roy, K., “NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling. Chemom. Intell. Lab. Syst. 147 (2015), 1–13, 10.1016/j.chemolab.2015.07.007.
-
(2015)
Chemom. Intell. Lab. Syst.
, vol.147
, pp. 1-13
-
-
Ambure, P.1
Aher, R.B.2
Gajewicz, A.3
Puzyn, T.4
Roy, K.5
-
2
-
-
0017088125
-
The structure-taste relationships of aspartyl dipeptide esters
-
Ariyoshi, Y., The structure-taste relationships of aspartyl dipeptide esters. Agric. Biol. Chem. 40:5 (1976), 983–992.
-
(1976)
Agric. Biol. Chem.
, vol.40
, Issue.5
, pp. 983-992
-
-
Ariyoshi, Y.1
-
3
-
-
0016239986
-
The structure-taste relationships of the dipeptide esters composed of L-aspartic acid and β-hydroxy amino acids
-
Ariyoshi, Y., Yasuda, N., Yamatani, T., The structure-taste relationships of the dipeptide esters composed of L-aspartic acid and β-hydroxy amino acids. Bull. Chem. Soc. Jpn. 47:2 (1974), 326–330.
-
(1974)
Bull. Chem. Soc. Jpn.
, vol.47
, Issue.2
, pp. 326-330
-
-
Ariyoshi, Y.1
Yasuda, N.2
Yamatani, T.3
-
4
-
-
85041784914
-
-
Open Babel: the Open Source Chemistry Toolbox.
-
Open Babel, Open Babel: the Open Source Chemistry Toolbox. http://openbabel.org/.
-
-
-
Babel, O.1
-
5
-
-
84916603462
-
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation
-
Baumann, D., Baumann, K., Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation. J. Chem., 6(1), 2014, 1, 10.1186/s13321-014-0047-1 PMID:25506400.
-
(2014)
J. Chem.
, vol.6
, Issue.1
, pp. 1
-
-
Baumann, D.1
Baumann, K.2
-
6
-
-
0016865746
-
Structure-taste relationship of some sweet-tasting dipeptide esters
-
Brussel, L.B., Peer, H.G., van der Heijden, A., Structure-taste relationship of some sweet-tasting dipeptide esters. Z. für Lebensm. Forsch. 159:6 (1975), 337–343.
-
(1975)
Z. für Lebensm. Forsch.
, vol.159
, Issue.6
, pp. 337-343
-
-
Brussel, L.B.1
Peer, H.G.2
van der Heijden, A.3
-
7
-
-
85041765560
-
-
ChemDraw Ultra ver 5.0 is a program of Cambridge Soft Corporation, MA, U.S.A.
-
ChemDraw Ultra ver 5.0 is a program of Cambridge Soft Corporation, 2005, MA, U.S.A.
-
(2005)
-
-
-
8
-
-
80053295024
-
Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient
-
Chirico, N., Gramatica, P., Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient. J. Chem. Inf. Model. 51:9 (2011), 2320–2335.
-
(2011)
J. Chem. Inf. Model.
, vol.51
, Issue.9
, pp. 2320-2335
-
-
Chirico, N.1
Gramatica, P.2
-
9
-
-
85015764426
-
Multilayered variable selection in QSPR: a case study of modeling melting point of bromide ionic liquids
-
Das, S., Ojha, P.K., Roy, K., Multilayered variable selection in QSPR: a case study of modeling melting point of bromide ionic liquids. Int. J. Quant. Structure-Prop. Relat. (IJQSPR) 2:1 (2017), 106–124.
-
(2017)
Int. J. Quant. Structure-Prop. Relat. (IJQSPR)
, vol.2
, Issue.1
, pp. 106-124
-
-
Das, S.1
Ojha, P.K.2
Roy, K.3
-
10
-
-
84990220496
-
The history and development of quantitative structure-activity relationships (QSARs)
-
Dearden, J.C., The history and development of quantitative structure-activity relationships (QSARs). Int. J. Quant. Structure-Prop. Relat. 1:1 (2016), 1–44, 10.4018/IJQSPR.2016010101.
-
(2016)
Int. J. Quant. Structure-Prop. Relat.
, vol.1
, Issue.1
, pp. 1-44
-
-
Dearden, J.C.1
-
11
-
-
0000568197
-
Quantitative structure-activity relationship studies of sulfamates RNHSO3Na: distinction between sweet, sweet-bitter, and bitter molecules
-
Drew, M.G., Wilden, G.R., Spillane, W.J., Walsh, R.M., Ryder, C.A., Simmie, J.M., Quantitative structure-activity relationship studies of sulfamates RNHSO3Na: distinction between sweet, sweet-bitter, and bitter molecules. J. Agric. Food Chem. 46:8 (1998), 3016–3026.
-
(1998)
J. Agric. Food Chem.
, vol.46
, Issue.8
, pp. 3016-3026
-
-
Drew, M.G.1
Wilden, G.R.2
Spillane, W.J.3
Walsh, R.M.4
Ryder, C.A.5
Simmie, J.M.6
-
12
-
-
0842332076
-
‘Position of the American Dietetic Association: use of nutritive and nonnutritive sweeteners’
-
Duffy, V.B., Sigman-Grant, M., Powers, M.A., Elmore, D., Myers, E.F., Quagliani, D., Spano, M., Stitzel, K.F., Taylor, S., Earl, R., Connor, S., ‘Position of the American Dietetic Association: use of nutritive and nonnutritive sweeteners’. J. Am. Dietetic Assoc. 104 (2004), 255–275.
-
(2004)
J. Am. Dietetic Assoc.
, vol.104
, pp. 255-275
-
-
Duffy, V.B.1
Sigman-Grant, M.2
Powers, M.A.3
Elmore, D.4
Myers, E.F.5
Quagliani, D.6
Spano, M.7
Stitzel, K.F.8
Taylor, S.9
Earl, R.10
Connor, S.11
-
13
-
-
0043132440
-
Methods for reliability and uncertainty assessment and for applicability evaluations of classification-and regression-based QSARs
-
Eriksson, L., Jaworska, J., Worth, A.P., Cronin, M.T., McDowell, R.M., Gramatica, P., Methods for reliability and uncertainty assessment and for applicability evaluations of classification-and regression-based QSARs. Environ. Health Persp. 111:10 (2003), 1361–1375.
-
(2003)
Environ. Health Persp.
, vol.111
, Issue.10
, pp. 1361-1375
-
-
Eriksson, L.1
Jaworska, J.2
Worth, A.P.3
Cronin, M.T.4
McDowell, R.M.5
Gramatica, P.6
-
14
-
-
0003578015
-
Cluster Analysis
-
Edward Arnold London
-
Everitt, B.S., Landau, S., Leese, M., Cluster Analysis. 2001, Edward Arnold, London.
-
(2001)
-
-
Everitt, B.S.1
Landau, S.2
Leese, M.3
-
15
-
-
0001286453
-
Iterative predictor weighting (IPW) PLS: a technique for the elimination of useless predictors in regression problems
-
2<165::AID-CEM535>3.0.CO;2-Y
-
Forina, M., Casolino, C., Millan, C.P., Iterative predictor weighting (IPW) PLS: a technique for the elimination of useless predictors in regression problems. J. Chemom. 13:2 (1999), 165–184, 10.1002/(SICI)1099-128X(199903/04)13 2<165::AID-CEM535>3.0.CO;2-Y.
-
(1999)
J. Chemom.
, vol.13
, Issue.2
, pp. 165-184
-
-
Forina, M.1
Casolino, C.2
Millan, C.P.3
-
16
-
-
84979530276
-
Trust, but verify ii: a practical guide to chemogenomics data curation
-
Fourches, D., Muratov, E.N., Tropsha, A., Trust, but verify ii: a practical guide to chemogenomics data curation. J. Chem. Inf. Model. 56 (2016), 1243–1252, 10.1021/acs.jcim.6b00129.
-
(2016)
J. Chem. Inf. Model.
, vol.56
, pp. 1243-1252
-
-
Fourches, D.1
Muratov, E.N.2
Tropsha, A.3
-
17
-
-
1942471190
-
Intermediate least squares regression method
-
Frank, I.E., Intermediate least squares regression method. Chemom. Intell. Lab. Syst. 1:3 (1987), 233–242.
-
(1987)
Chemom. Intell. Lab. Syst.
, vol.1
, Issue.3
, pp. 233-242
-
-
Frank, I.E.1
-
18
-
-
84883758112
-
The relationship between the sweetness and structure of sucrose derivatives
-
Gao, P., Fang, Z., The relationship between the sweetness and structure of sucrose derivatives. Jiangsu Chem. Ind. 33 (2005), 73–75.
-
(2005)
Jiangsu Chem. Ind.
, vol.33
, pp. 73-75
-
-
Gao, P.1
Fang, Z.2
-
19
-
-
0036006911
-
Beware of q2!
-
Golbraikh, A., Tropsha, A., Beware of q2!. J. Mol. Graph. Model. 20:4 (2002), 269–276, 10.1016/S1093-3263(01)00123-1.
-
(2002)
J. Mol. Graph. Model.
, vol.20
, Issue.4
, pp. 269-276
-
-
Golbraikh, A.1
Tropsha, A.2
-
20
-
-
84893370208
-
Data set modelability by QSAR
-
do
-
Golbraikh, A., Muratov, E., Fourches, D., Tropsha, A., Data set modelability by QSAR. J. Chem. Inf. Model. 54:1 (2014), 1–4, 10.1021/ci400572x do.
-
(2014)
J. Chem. Inf. Model.
, vol.54
, Issue.1
, pp. 1-4
-
-
Golbraikh, A.1
Muratov, E.2
Fourches, D.3
Tropsha, A.4
-
21
-
-
77956866453
-
Sugars in cardiovascular disease
-
H.L. Sipple K.W. Mcnutt Academic Press New York
-
Grande, F., Sugars in cardiovascular disease. Sipple, H.L., Mcnutt, K.W., (eds.) Sugars in Nutrition, 1974, Academic Press, New York, 401–437.
-
(1974)
Sugars in Nutrition
, pp. 401-437
-
-
Grande, F.1
-
22
-
-
13844321935
-
Determining the validity of a QSAR model-a classification approach
-
Guha, R., Jurs, P.C., Determining the validity of a QSAR model-a classification approach. J. Chem. Inf. Model. 45:1 (2005), 65–73.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, Issue.1
, pp. 65-73
-
-
Guha, R.1
Jurs, P.C.2
-
23
-
-
85041754554
-
-
http://www.oecd.org/dataoecd/33/37/37849783.pdf.
-
-
-
-
24
-
-
85041764543
-
-
http://www.oecd.org/document/23/0,3746,en_2649_34379_33957015_1_1_1_1,00.html.
-
-
-
-
25
-
-
0018832333
-
Structure-taste relationship of perillartine and nitro-and cyanoaniline derivatives
-
Iwamura, H., Structure-taste relationship of perillartine and nitro-and cyanoaniline derivatives. J. Med. Chem. 23:3 (1980), 308–312.
-
(1980)
J. Med. Chem.
, vol.23
, Issue.3
, pp. 308-312
-
-
Iwamura, H.1
-
26
-
-
0019481747
-
Structure-sweetness relationship of L-aspartyl dipeptide analogs. A receptor site topology
-
Iwamura, H., Structure-sweetness relationship of L-aspartyl dipeptide analogs. A receptor site topology. J. Med. Chem. 24:5 (1981), 572–583.
-
(1981)
J. Med. Chem.
, vol.24
, Issue.5
, pp. 572-583
-
-
Iwamura, H.1
-
27
-
-
0042872967
-
A QSPR study of sweetness potency using the CODESSA program
-
Katritzky, A.R., Petrukhin, R., Perumal, S., Karelson, M., Prakash, I., Desai, N., A QSPR study of sweetness potency using the CODESSA program. Croat. Chem. Acta 75:2 (2002), 475–502.
-
(2002)
Croat. Chem. Acta
, vol.75
, Issue.2
, pp. 475-502
-
-
Katritzky, A.R.1
Petrukhin, R.2
Perumal, S.3
Karelson, M.4
Prakash, I.5
Desai, N.6
-
28
-
-
24344487097
-
Development of structure-taste relationships for monosubstituted phenylsulfamate sweeteners using classification and regression tree (CART) analysis
-
Kelly, D.P., Spillane, W.J., Newell, J., Development of structure-taste relationships for monosubstituted phenylsulfamate sweeteners using classification and regression tree (CART) analysis. J. Agric. food Chem. 53:17 (2005), 6750–6758.
-
(2005)
J. Agric. food Chem.
, vol.53
, Issue.17
, pp. 6750-6758
-
-
Kelly, D.P.1
Spillane, W.J.2
Newell, J.3
-
29
-
-
0019154373
-
Molecular structure influencing either a sweet or bitter taste among aldoximes
-
Kier, L.B., Molecular structure influencing either a sweet or bitter taste among aldoximes. J. Pharm. Sci. 69:4 (1980), 416–419.
-
(1980)
J. Pharm. Sci.
, vol.69
, Issue.4
, pp. 416-419
-
-
Kier, L.B.1
-
30
-
-
0346550126
-
Sweet-tasting and sweetness-modifying constituents of plants
-
Kim, N.C., Kinghorn, A.D., Sweet-tasting and sweetness-modifying constituents of plants. Stud. Nat. Prod. Chem. 27 (2002), 3–57.
-
(2002)
Stud. Nat. Prod. Chem.
, vol.27
, pp. 3-57
-
-
Kim, N.C.1
Kinghorn, A.D.2
-
31
-
-
0036664503
-
Discovery of terpenoid and phenolic sweeteners from plants
-
Kinghorn, A.D., Soejarto, D.D., Discovery of terpenoid and phenolic sweeteners from plants. Pure Appl. Chem. 74:7 (2002), 1169–1179.
-
(2002)
Pure Appl. Chem.
, vol.74
, Issue.7
, pp. 1169-1179
-
-
Kinghorn, A.D.1
Soejarto, D.D.2
-
32
-
-
0026708519
-
Assay validation using the concordance correlation coefficient
-
Lawrence, I., Lin, K., Assay validation using the concordance correlation coefficient. Biometrics, 1992, 599–604.
-
(1992)
Biometrics
, pp. 599-604
-
-
Lawrence, I.1
Lin, K.2
-
33
-
-
33645028278
-
On selection of training and test sets for the development of predictive QSAR models
-
Leonard, J.T., Roy, K., On selection of training and test sets for the development of predictive QSAR models. QSAR Comb. Sci. 25:3 (2006), 235–251.
-
(2006)
QSAR Comb. Sci.
, vol.25
, Issue.3
, pp. 235-251
-
-
Leonard, J.T.1
Roy, K.2
-
34
-
-
0014878170
-
Structure-taste relation of aspartic acid amides
-
Mazur, R.H., Goldkamp, A.H., James, P.A., Schlatter, J.M., Structure-taste relation of aspartic acid amides. J. Med. Chem. 13:6 (1970), 1217–1221.
-
(1970)
J. Med. Chem.
, vol.13
, Issue.6
, pp. 1217-1221
-
-
Mazur, R.H.1
Goldkamp, A.H.2
James, P.A.3
Schlatter, J.M.4
-
35
-
-
0015894329
-
Synthetic sweeteners. 3. Aspartyl dipeptide esters from L-and D-alkylglycines
-
Mazur, R.H., Reuter, J.A., Swiatek, K.A., Schlatter, J.M., Synthetic sweeteners. 3. Aspartyl dipeptide esters from L-and D-alkylglycines. J. Med. Chem. 16:11 (1973), 1284–1287.
-
(1973)
J. Med. Chem.
, vol.16
, Issue.11
, pp. 1284-1287
-
-
Mazur, R.H.1
Reuter, J.A.2
Swiatek, K.A.3
Schlatter, J.M.4
-
36
-
-
82655180619
-
A Partial Least Squares based algorithm for parsimonious variable selection
-
PMID:22142365
-
Mehmood, T., Martens, H., Sæbø S., Warringer, J., Snipen, L., A Partial Least Squares based algorithm for parsimonious variable selection. Algorithms Mol. Biol., 6(1), 2011, 1, 10.1186/1748-7188-6-27 PMID:22142365.
-
(2011)
Algorithms Mol. Biol.
, vol.6
, Issue.1
, pp. 1
-
-
Mehmood, T.1
Martens, H.2
Sæbø, S.3
Warringer, J.4
Snipen, L.5
-
37
-
-
84865407521
-
A review of variable selection methods in partial least squares regression
-
Mehmood, T., Liland, K.H., Snipen, L., Sæbø S., A review of variable selection methods in partial least squares regression. Chemom. Intell. Lab. Syst. 118 (2012), 62–69, 10.1016/j.chemolab.2012.07.010.
-
(2012)
Chemom. Intell. Lab. Syst.
, vol.118
, pp. 62-69
-
-
Mehmood, T.1
Liland, K.H.2
Snipen, L.3
Sæbø, S.4
-
38
-
-
84874761183
-
Exploring corrosion inhibition of steel in acidic medium
-
Enalos KNIME nodes
-
Melagraki, G., Afantitis, A., Exploring corrosion inhibition of steel in acidic medium. Chemom. Intell. Lab. Syst. 123 (2013), 9–14, 10.1016/j.chemolab.2013.02.003 Enalos KNIME nodes.
-
(2013)
Chemom. Intell. Lab. Syst.
, vol.123
, pp. 9-14
-
-
Melagraki, G.1
Afantitis, A.2
-
39
-
-
0041682448
-
Computer-assisted structure/taste studies on sulfamates by pattern recognition methods
-
Miyashita, Y., Takahashi, Y., Takayama, C., Ohkubo, T., Funatsu, K., Sasaki, S.I., Computer-assisted structure/taste studies on sulfamates by pattern recognition methods. Anal. Chim. Acta 184 (1986), 143–149.
-
(1986)
Anal. Chim. Acta
, vol.184
, pp. 143-149
-
-
Miyashita, Y.1
Takahashi, Y.2
Takayama, C.3
Ohkubo, T.4
Funatsu, K.5
Sasaki, S.I.6
-
40
-
-
0022452166
-
Structure-taste correlation of L-aspartyl dipeptides using the SIMCA method
-
Miyashita, Y., Takahashi, Y., Takayama, C., Sumi, K., Nakatsuka, K., Ohkubo, T., Abe, H., Sasaki, S., Structure-taste correlation of L-aspartyl dipeptides using the SIMCA method. J. Med. Chem. 29:6 (1986), 906–912.
-
(1986)
J. Med. Chem.
, vol.29
, Issue.6
, pp. 906-912
-
-
Miyashita, Y.1
Takahashi, Y.2
Takayama, C.3
Sumi, K.4
Nakatsuka, K.5
Ohkubo, T.6
Abe, H.7
Sasaki, S.8
-
41
-
-
0017881233
-
Structure-taste relationship of novel α-l-aspartyl dipeptide sweetners
-
Miyoshi, M., Nunami, K.I., Sugano, H., Fujii, T., Structure-taste relationship of novel α-l-aspartyl dipeptide sweetners. Bull. Chem. Soc. Jpn. 51:5 (1978), 1433–1440.
-
(1978)
Bull. Chem. Soc. Jpn.
, vol.51
, Issue.5
, pp. 1433-1440
-
-
Miyoshi, M.1
Nunami, K.I.2
Sugano, H.3
Fujii, T.4
-
42
-
-
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. 40:1 (1992), 127–130.
-
(1992)
Chem. Pharm. Bull.
, vol.40
, Issue.1
, pp. 127-130
-
-
Moriguchi, I.1
Hirono, S.2
Liu, Q.3
Nakagome, I.4
Matsushita, Y.5
-
43
-
-
0028266406
-
Comparison of reliability of log P values for drugs calculated by several methods
-
Moriguchi, I., Hirono, S., Nakagome, I., Hirano, H., Comparison of reliability of log P values for drugs calculated by several methods. Chem. Pharm. Bull. 42:4 (1994), 976–978.
-
(1994)
Chem. Pharm. Bull.
, vol.42
, Issue.4
, pp. 976-978
-
-
Moriguchi, I.1
Hirono, S.2
Nakagome, I.3
Hirano, H.4
-
44
-
-
84973477284
-
Applicability domain for QSAR models: where theory meets reality
-
2016010102
-
Nicolotti, O., Gadaleta, D., Mangiatordi, G.F., Catto, M., Carotti, A., Applicability domain for QSAR models: where theory meets reality. Int. J. Quant. Structure-Prop. Relat. (IJQSPR) 1:1 (2016), 45–63, 10.4018/IJQSPR 2016010102.
-
(2016)
Int. J. Quant. Structure-Prop. Relat. (IJQSPR)
, vol.1
, Issue.1
, pp. 45-63
-
-
Nicolotti, O.1
Gadaleta, D.2
Mangiatordi, G.F.3
Catto, M.4
Carotti, A.5
-
45
-
-
84988110362
-
Computer assisted structure–taste studies on sulfamates by pattern recognition method using graph theoretical invariants
-
Okuyama, T., Miyashita, Y., Kanaya, S., Katsumi, H., Sasaki, S.I., Randić M., Computer assisted structure–taste studies on sulfamates by pattern recognition method using graph theoretical invariants. J. Comput. Chem. 9:6 (1988), 636–646.
-
(1988)
J. Comput. Chem.
, vol.9
, Issue.6
, pp. 636-646
-
-
Okuyama, T.1
Miyashita, Y.2
Kanaya, S.3
Katsumi, H.4
Sasaki, S.I.5
Randić, M.6
-
46
-
-
56349158295
-
A simple and fast algorithm for K-medoids clustering
-
Park, H.S., Jun, C.H., A simple and fast algorithm for K-medoids clustering. Expert Syst. Appl. 36:2 (2009), 3336–3341.
-
(2009)
Expert Syst. Appl.
, vol.36
, Issue.2
, pp. 3336-3341
-
-
Park, H.S.1
Jun, C.H.2
-
47
-
-
0019314416
-
The influence of temperature on the threshold values of primary tastes
-
Paulus, K., Reisch, A.M., The influence of temperature on the threshold values of primary tastes. Chem. Senses 5:1 (1980), 11–21.
-
(1980)
Chem. Senses
, vol.5
, Issue.1
, pp. 11-21
-
-
Paulus, K.1
Reisch, A.M.2
-
48
-
-
84959324876
-
Quantitative structure–activity relationships to predict sweet and non-sweet tastes
-
Rojas, C., Ballabio, D., Consonni, V., Tripaldi, P., Mauri, A., Todeschini, R., Quantitative structure–activity relationships to predict sweet and non-sweet tastes. Theor. Chem. Acc. 135:3 (2016), 1–13, 10.1007/s00214-016-1812-1.
-
(2016)
Theor. Chem. Acc.
, vol.135
, Issue.3
, pp. 1-13
-
-
Rojas, C.1
Ballabio, D.2
Consonni, V.3
Tripaldi, P.4
Mauri, A.5
Todeschini, R.6
-
49
-
-
84959436465
-
A new QSPR study on relative sweetness
-
(IJQSPR)
-
Rojas, C., Tripaldi, P., Duchowicz, P.R., A new QSPR study on relative sweetness. (IJQSPR) Int. J. Quant. Structure-Prop. Relat. 1:1 (2016), 78–93.
-
(2016)
Int. J. Quant. Structure-Prop. Relat.
, vol.1
, Issue.1
, pp. 78-93
-
-
Rojas, C.1
Tripaldi, P.2
Duchowicz, P.R.3
-
50
-
-
84994056653
-
The “double cross-validation” software tool for MLR QSAR model development
-
Roy, K., Ambure, P., The “double cross-validation” software tool for MLR QSAR model development. Chemom. Intell. Lab. Syst. 159 (2016), 108–126.
-
(2016)
Chemom. Intell. Lab. Syst.
, vol.159
, pp. 108-126
-
-
Roy, K.1
Ambure, P.2
-
51
-
-
84857514268
-
Comparative studies on some metrics for external validation of QSPR models
-
Roy, K., Mitra, I., Kar, S., Ojha, P.K., Das, R.N., Kabir, H., Comparative studies on some metrics for external validation of QSPR models. J. Chem. Inf. Model. 52:2 (2012), 396–408.
-
(2012)
J. Chem. Inf. Model.
, vol.52
, Issue.2
, pp. 396-408
-
-
Roy, K.1
Mitra, I.2
Kar, S.3
Ojha, P.K.4
Das, R.N.5
Kabir, H.6
-
53
-
-
84939838832
-
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
-
Academic press
-
Roy, K., Kar, S., Das, R.N., Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment. 2015, Academic press.
-
(2015)
-
-
Roy, K.1
Kar, S.2
Das, R.N.3
-
54
-
-
84958826961
-
Be aware of error measures. Further studies on validation of predictive QSAR models
-
Roy, K., Das, R.N., Ambure, P., Aher, R.B., Be aware of error measures. Further studies on validation of predictive QSAR models. Chemom. Intell. Lab. Syst. 152 (2016), 18–33, 10.1016/j. chemolab.2016.01.008.
-
(2016)
Chemom. Intell. Lab. Syst.
, vol.152
, pp. 18-33
-
-
Roy, K.1
Das, R.N.2
Ambure, P.3
Aher, R.B.4
-
55
-
-
85041772351
-
Maestro, Version 11.1
-
LLC New York, NY
-
Schrödinger, Maestro, Version 11.1. 2017, LLC, New York, NY.
-
(2017)
-
-
Schrödinger1
-
57
-
-
0003418305
-
Taste Chemistry
-
Springer Science & Business Media Berlin
-
Shallenberger, R.S., Taste Chemistry. 1993, Springer Science & Business Media, Berlin.
-
(1993)
-
-
Shallenberger, R.S.1
-
58
-
-
84903814054
-
Optimising Sweet Taste in Foods
-
(CRC, USA) 1th ed.
-
Spillane, W.J., Optimising Sweet Taste in Foods. (CRC, USA), 1th ed., 2006, 159–334.
-
(2006)
, pp. 159-334
-
-
Spillane, W.J.1
-
59
-
-
0019445228
-
Structure-activity studies on sulfamate sweeteners II: semiquantitative structure-taste relationship for sulfamate (RNHSO3−) sweeteners-the role of R
-
Spillane, W.J., McGlinchey, G., Structure-activity studies on sulfamate sweeteners II: semiquantitative structure-taste relationship for sulfamate (RNHSO3−) sweeteners-the role of R. J. Pharm. Sci. 70:8 (1981), 933–935.
-
(1981)
J. Pharm. Sci.
, vol.70
, Issue.8
, pp. 933-935
-
-
Spillane, W.J.1
McGlinchey, G.2
-
60
-
-
0020552898
-
Structure–activity studies on sulfamate sweetners III: structure–taste relationships for heterosulfamates
-
Spillane, W.J., McGlinchey, G., Muircheartaigh, I.Ó., Benson, G.A., Structure–activity studies on sulfamate sweetners III: structure–taste relationships for heterosulfamates. J. Pharm. Sci. 72:8 (1983), 852–856.
-
(1983)
J. Pharm. Sci.
, vol.72
, Issue.8
, pp. 852-856
-
-
Spillane, W.J.1
McGlinchey, G.2
Muircheartaigh, I.Ó.3
Benson, G.A.4
-
61
-
-
37049090549
-
Semi-quantitative and quantitative structure–taste relationships for carboand hetero-sulphamate (RNHSO 3–) sweeteners
-
Perkin Transactions
-
Spillane, W.J., Sheahan, M.B., Semi-quantitative and quantitative structure–taste relationships for carboand hetero-sulphamate (RNHSO 3–) sweeteners. Perkin Transactions J. Chem. Soc. 2:7 (1989), 741–746.
-
(1989)
J. Chem. Soc.
, vol.2
, Issue.7
, pp. 741-746
-
-
Spillane, W.J.1
Sheahan, M.B.2
-
62
-
-
84963203668
-
Structure-taste relationships for sulfamate sweeteners (RNHSO3−)
-
Spillane, W.J., Sheahan, M., Structure-taste relationships for sulfamate sweeteners (RNHSO3−). Phosphorus, Sulfur, Silicon Relat. Elem. 59:1–4 (1991), 255–258.
-
(1991)
Phosphorus, Sulfur, Silicon Relat. Elem.
, vol.59
, Issue.1-4
, pp. 255-258
-
-
Spillane, W.J.1
Sheahan, M.2
-
63
-
-
0027160117
-
Synthesis and taste properties of sodium disubstituted phenylsulfamates. Structure-taste relationships for sweet and bitter/sweet sulfamates
-
Spillane, W.J., Sheahan, M.B., Ryder, C.A., Synthesis and taste properties of sodium disubstituted phenylsulfamates. Structure-taste relationships for sweet and bitter/sweet sulfamates. Food Chem. 47:4 (1993), 363–369.
-
(1993)
Food Chem.
, vol.47
, Issue.4
, pp. 363-369
-
-
Spillane, W.J.1
Sheahan, M.B.2
Ryder, C.A.3
-
64
-
-
0034236736
-
Development of structure–taste relationships for sweet and non-sweet heterosulfamates
-
Spillane, W.J., Ryder, C.A., Curran, P.J., Wall, S.N., Kelly, L.M., Feeney, B.G., Newell, J., Development of structure–taste relationships for sweet and non-sweet heterosulfamates. J. Chem.Soc. Perkin Trans. 2:7 (2000), 1369–1374.
-
(2000)
J. Chem.Soc. Perkin Trans.
, vol.2
, Issue.7
, pp. 1369-1374
-
-
Spillane, W.J.1
Ryder, C.A.2
Curran, P.J.3
Wall, S.N.4
Kelly, L.M.5
Feeney, B.G.6
Newell, J.7
-
65
-
-
0036823882
-
Further studies on the synthesis and tastes of monosubstituted benzenesulfamates. A semi-quantitative structure–taste relationship for the meta-compounds
-
Spillane, W.J., Feeney, B.G., Coyle, C.M., Further studies on the synthesis and tastes of monosubstituted benzenesulfamates. A semi-quantitative structure–taste relationship for the meta-compounds. Food Chem. 79:1 (2002), 15–22.
-
(2002)
Food Chem.
, vol.79
, Issue.1
, pp. 15-22
-
-
Spillane, W.J.1
Feeney, B.G.2
Coyle, C.M.3
-
66
-
-
3242735621
-
Synthesis of heterosulfamates. Search for structure-taste relationships
-
Spillane, W.J., Kelly, L.M., Feeney, B.G., Drew, M.G., Hattotuwagama, C.K., Synthesis of heterosulfamates. Search for structure-taste relationships. Arkivoc 7 (2003), 297–309.
-
(2003)
Arkivoc
, vol.7
, pp. 297-309
-
-
Spillane, W.J.1
Kelly, L.M.2
Feeney, B.G.3
Drew, M.G.4
Hattotuwagama, C.K.5
-
67
-
-
33748425882
-
Structure-taste relationships for disubstituted phenylsulfamate tastants using classification and regression tree (CART) analysis
-
Spillane, W.J., Kelly, D.P., Curran, P.J., Feeney, B.G., Structure-taste relationships for disubstituted phenylsulfamate tastants using classification and regression tree (CART) analysis. J. Agric. food Chem. 54:16 (2006), 5996–6004.
-
(2006)
J. Agric. food Chem.
, vol.54
, Issue.16
, pp. 5996-6004
-
-
Spillane, W.J.1
Kelly, D.P.2
Curran, P.J.3
Feeney, B.G.4
-
68
-
-
67649197565
-
Development of Structure− taste relationships for thiazolyl-, benzothiazolyl-, and thiadiazolylsulfamates
-
Spillane, W.J., Coyle, C.M., Feeney, B.G., Thompson, E.F., Development of Structure− taste relationships for thiazolyl-, benzothiazolyl-, and thiadiazolylsulfamates. J. Agric. Food Chem. 57:12 (2009), 5486–5493.
-
(2009)
J. Agric. Food Chem.
, vol.57
, Issue.12
, pp. 5486-5493
-
-
Spillane, W.J.1
Coyle, C.M.2
Feeney, B.G.3
Thompson, E.F.4
-
69
-
-
0020438128
-
A consideration for structure-taste correlations of perillartines using pattern-recognition techniques
-
Takahashi, Y., Miyashita, Y., Tanaka, Y., Abe, H., Sasaki, S., A consideration for structure-taste correlations of perillartines using pattern-recognition techniques. J. Med. Chem. 25:10 (1982), 1245–1248.
-
(1982)
J. Med. Chem.
, vol.25
, Issue.10
, pp. 1245-1248
-
-
Takahashi, Y.1
Miyashita, Y.2
Tanaka, Y.3
Abe, H.4
Sasaki, S.5
-
70
-
-
0021266405
-
Discriminative structural analysis using pattern recognition techniques in the structure-taste problem of perillartines
-
Takahashi, Y., Abe, H., Miyashita, Y., Tanaka, Y., Hayasaka, H., Sasaki, S.I., Discriminative structural analysis using pattern recognition techniques in the structure-taste problem of perillartines. J. Pharm. Sci. 73:6 (1984), 737–741.
-
(1984)
J. Pharm. Sci.
, vol.73
, Issue.6
, pp. 737-741
-
-
Takahashi, Y.1
Abe, H.2
Miyashita, Y.3
Tanaka, Y.4
Hayasaka, H.5
Sasaki, S.I.6
-
71
-
-
85040902890
-
Dragon (Version 6) Srl
-
Retrieved from
-
Talete, Dragon (Version 6) Srl. 2010 Retrieved from http://www.talete.mi.it/products/dragondescription.htm.
-
(2010)
-
-
Talete1
-
72
-
-
23044431617
-
Sweetness power QSARs by PRECLAV software
-
Tarko, L., Lupescu, I., Groposila-Constantinescu, D., Sweetness power QSARs by PRECLAV software. ARKIVOC 10 (2005), 254–271.
-
(2005)
ARKIVOC
, vol.10
, pp. 254-271
-
-
Tarko, L.1
Lupescu, I.2
Groposila-Constantinescu, D.3
-
73
-
-
33747820825
-
QSAR Studies on amino-succinamic acid derivatives sweeteners
-
Tarko, L., Lupescu, I., Constantinescu-Groposila, D., QSAR Studies on amino-succinamic acid derivatives sweeteners. ARKIVOC 13 (2006), 22–40.
-
(2006)
ARKIVOC
, vol.13
, pp. 22-40
-
-
Tarko, L.1
Lupescu, I.2
Constantinescu-Groposila, D.3
-
74
-
-
77951437135
-
UMETRICS SIMCA-p 10.0
-
(info@umetrics.com Umea, Sweden)
-
UMETRICS, UMETRICS SIMCA-p 10.0. 2002 info@umetrics.com www.umetrics.com (Umea, Sweden).
-
(2002)
-
-
UMETRICS1
-
75
-
-
34250612258
-
Quantitative structure–activity relationship study of some aspartic acid analogues to correlate and predict their sweetness potency
-
Vepuri, S.B., Tawari, N.R., Degani, M.S., Quantitative structure–activity relationship study of some aspartic acid analogues to correlate and predict their sweetness potency. QSAR Comb. Sci. 26:2 (2007), 204–214.
-
(2007)
QSAR Comb. Sci.
, vol.26
, Issue.2
, pp. 204-214
-
-
Vepuri, S.B.1
Tawari, N.R.2
Degani, M.S.3
-
76
-
-
77957570637
-
Sweeteners
-
Blackwell Publishing London, UK
-
Wilson, R., Sweeteners. 2007, Blackwell Publishing, London, UK, 23–252.
-
(2007)
, pp. 23-252
-
-
Wilson, R.1
-
77
-
-
0035965476
-
PLS-regression: a basic tool of chemometrics
-
Wold, S., Sjöström, M., Eriksson, L., PLS-regression: a basic tool of chemometrics. Chemom. Intell. Lab. Syst. 58:2 (2001), 109–130, 10.1016/S0169-7439(01)00155-1.
-
(2001)
Chemom. Intell. Lab. Syst.
, vol.58
, Issue.2
, pp. 109-130
-
-
Wold, S.1
Sjöström, M.2
Eriksson, L.3
-
78
-
-
79953278685
-
Prediction of biological activity of Aurora-A kinase inhibitors by multilinear regression analysis and support vector machine
-
Yan, A., Chong, Y., Wang, L., Hu, X., Wang, K., Prediction of biological activity of Aurora-A kinase inhibitors by multilinear regression analysis and support vector machine. Bioorg. Med. Chem. Lett. 21:8 (2011), 2238–2243.
-
(2011)
Bioorg. Med. Chem. Lett.
, vol.21
, Issue.8
, pp. 2238-2243
-
-
Yan, A.1
Chong, Y.2
Wang, L.3
Hu, X.4
Wang, K.5
-
79
-
-
79955635230
-
In-silico prediction of sweetness of sugars and sweeteners
-
Yang, X., Chong, Y., Yan, A., Chen, J., In-silico prediction of sweetness of sugars and sweeteners. Food Chem. 128:3 (2011), 653–658.
-
(2011)
Food Chem.
, vol.128
, Issue.3
, pp. 653-658
-
-
Yang, X.1
Chong, Y.2
Yan, A.3
Chen, J.4
-
80
-
-
33744995698
-
Study on the relationship between structure and sweetness of sucrose derivatives
-
Zheng, J., Rao, Z., Jia, C., Study on the relationship between structure and sweetness of sucrose derivatives. Food Sci. 24:5 (2003), 29–33.
-
(2003)
Food Sci.
, vol.24
, Issue.5
, pp. 29-33
-
-
Zheng, J.1
Rao, Z.2
Jia, C.3
-
81
-
-
84883828968
-
Prediction of sweetness by multilinear regression analysis and support vector machine
-
Zhong, M., Chong, Y., Nie, X., Yan, A., Yuan, Q., Prediction of sweetness by multilinear regression analysis and support vector machine. J. food Sci. 78:9 (2013), S1445–S1450.
-
(2013)
J. food Sci.
, vol.78
, Issue.9
, pp. S1445-S1450
-
-
Zhong, M.1
Chong, Y.2
Nie, X.3
Yan, A.4
Yuan, Q.5
-
82
-
-
0035856920
-
Global and societal implications of the diabetes epidemic
-
Zimmet, P., Alberti, K.G.M.M., Shaw, J., Global and societal implications of the diabetes epidemic. Nature 414:6865 (2001), 782–787.
-
(2001)
Nature
, vol.414
, Issue.6865
, pp. 782-787
-
-
Zimmet, P.1
Alberti, K.G.M.M.2
Shaw, J.3
|