-
1
-
-
84991585403
-
Docking and molecular dynamics of steviol glycoside-human bitter receptor interactions
-
Acevedo, W., González-Nilo, F., and Agosin, E. (2016). Docking and molecular dynamics of steviol glycoside-human bitter receptor interactions. J. Agric. Food Chem. 64, 7585-7596. doi: 10.1021/acs.jafc.6b02840.
-
(2016)
J. Agric. Food Chem
, vol.64
, pp. 7585-7596
-
-
Acevedo, W.1
González-Nilo, F.2
Agosin, E.3
-
2
-
-
78651339535
-
SuperSweet-a resource on natural and artificial sweetening agents
-
Ahmed, J., Preissner, S., Dunkel, M., Worth, C. L., Eckert, A., and Preissner, R. (2011). SuperSweet-a resource on natural and artificial sweetening agents. Nucleic Acids Res. 39, 377-382. doi: 10.1093/nar/gkq917.
-
(2011)
Nucleic Acids Res
, vol.39
, pp. 377-382
-
-
Ahmed, J.1
Preissner, S.2
Dunkel, M.3
Worth, C.L.4
Eckert, A.5
Preissner, R.6
-
3
-
-
33847317006
-
The latest trends in the taste assessment of pharmaceuticals
-
Anand, V., Kataria, M., Kukkar, V., Saharan, V., and Choudhury, P. K. (2007). The latest trends in the taste assessment of pharmaceuticals. Drug Discov. Today 12, 257-265. doi: 10.1016/j.drudis.2007.01.010.
-
(2007)
Drug Discov. Today
, vol.12
, pp. 257-265
-
-
Anand, V.1
Kataria, M.2
Kukkar, V.3
Saharan, V.4
Choudhury, P.K.5
-
4
-
-
0000944791
-
Synthesis and structure-activity relationships of sweet 2-benzoylbenzoic acid derivatives
-
Arnoldi, A., Bassoli, A., Borgonovo, G., Merlini, L., and Morini, G. (1997). Synthesis and structure-activity relationships of sweet 2-benzoylbenzoic acid derivatives. J. Agric. Food Chem. 45, 2047-2054. doi: 10.1021/jf960755i.
-
(1997)
J. Agric. Food Chem
, vol.45
, pp. 2047-2054
-
-
Arnoldi, A.1
Bassoli, A.2
Borgonovo, G.3
Merlini, L.4
Morini, G.5
-
5
-
-
85016422746
-
Bitterness prediction in-silico: a step towards better drugs
-
Bahia, M. S., Nissim, I., and Niv, M. Y. (2018). Bitterness prediction in-silico: a step towards better drugs. Int. J. Pharm. 536, 526-529. doi: 10.1016/j.ijpharm.2017.03.076.
-
(2018)
Int. J. Pharm
, vol.536
, pp. 526-529
-
-
Bahia, M.S.1
Nissim, I.2
Niv, M.Y.3
-
6
-
-
84875615895
-
Bitter taste receptor research comes of age: from characterization to modulation of TAS2Rs
-
Behrens, M., and Meyerhof, W. (2013). Bitter taste receptor research comes of age: from characterization to modulation of TAS2Rs. Semin. Cell Dev. Biol. 24, 215-221. doi: 10.1016/j.semcdb.2012.08.006.
-
(2013)
Semin. Cell Dev. Biol
, vol.24
, pp. 215-221
-
-
Behrens, M.1
Meyerhof, W.2
-
7
-
-
84949644657
-
Taste of fat: a sixth taste modality?
-
Besnard, P., Passilly-Degrace, P., and Khan, N. A. (2016). Taste of fat: a sixth taste modality? Physiol. Rev. 96, 151-176. doi: 10.1152/physrev.00002.2015.
-
(2016)
Physiol. Rev
, vol.96
, pp. 151-176
-
-
Besnard, P.1
Passilly-Degrace, P.2
Khan, N.A.3
-
8
-
-
85020478864
-
Pred-skin: a fast and reliable web application to assess skin sensitization effect of chemicals
-
Braga, R. C., Alves, V. M., Muratov, E. N., Strickland, J., Kleinstreuer, N., Trospsha, A., et al. (2017). Pred-skin: a fast and reliable web application to assess skin sensitization effect of chemicals. J. Chem. Inf. Model. 57, 1013-1017. doi: 10.1021/acs.jcim.7b00194.
-
(2017)
J. Chem. Inf. Model
, vol.57
, pp. 1013-1017
-
-
Braga, R.C.1
Alves, V.M.2
Muratov, E.N.3
Strickland, J.4
Kleinstreuer, N.5
Trospsha, A.6
-
9
-
-
84944175922
-
Pred-hERG: a novel web-accessible computational tool for predicting cardiac toxicity
-
Braga, R. C., Alves, V. M., Silva, M. F. B., Muratov, E., Fourches, D., Lião, L. M., et al. (2015). Pred-hERG: a novel web-accessible computational tool for predicting cardiac toxicity. Mol. Inform. 34, 698-701. doi: 10.1002/minf.201500040.
-
(2015)
Mol. Inform
, vol.34
, pp. 698-701
-
-
Braga, R.C.1
Alves, V.M.2
Silva, M.F.B.3
Muratov, E.4
Fourches, D.5
Lião, L.M.6
-
10
-
-
0035478854
-
Random forests
-
Breiman, L. (2001). Random forests. Mach. Learn. 45, 5-32. doi: 10.1023/A:1010933404324.
-
(2001)
Mach. Learn
, vol.45
, pp. 5-32
-
-
Breiman, L.1
-
11
-
-
77954653331
-
Structural requirements of bitter taste receptor activation
-
Brockhoff, A., Behrens, M., Niv, M. Y., and Meyerhof, W. (2010). Structural requirements of bitter taste receptor activation. Proc. Natl. Acad. Sci. U.S.A. 107, 11110-11115. doi: 10.1073/pnas.0913862107.
-
(2010)
Proc. Natl. Acad. Sci. U.S.A
, vol.107
, pp. 11110-11115
-
-
Brockhoff, A.1
Behrens, M.2
Niv, M.Y.3
Meyerhof, W.4
-
12
-
-
80054012779
-
Receptor agonism and antagonism of dietary bitter compounds
-
Brockhoff, A., Behrens, M., Roudnitzky, N., Appendino, G., Avonto, C., and Meyerhof, W. (2011). Receptor agonism and antagonism of dietary bitter compounds. J. Neurosci. 31, 14775-14782. doi: 10.1523/JNEUROSCI.2923-11.2011.
-
(2011)
J. Neurosci
, vol.31
, pp. 14775-14782
-
-
Brockhoff, A.1
Behrens, M.2
Roudnitzky, N.3
Appendino, G.4
Avonto, C.5
Meyerhof, W.6
-
14
-
-
2942702317
-
SVM-based feature selection for characterization of focused compound collections
-
Byvatov, E., and Schneider, G. (2004). SVM-based feature selection for characterization of focused compound collections. J. Chem. Inf. Comput. Sci. 44, 993-999. doi: 10.1021/ci0342876.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 993-999
-
-
Byvatov, E.1
Schneider, G.2
-
15
-
-
79958270321
-
ADME evaluation in drug discovery 10. Predictions of P-Glycoprotein inhibitors using recursive partitioning and naive bayesian classification techniques
-
Chen, L., Li, Y., Zhao, Q., Peng, H., and Hou, T. (2011). ADME evaluation in drug discovery. 10. Predictions of P-Glycoprotein inhibitors using recursive partitioning and naive bayesian classification techniques. Mol. Pharm. 8, 889-900. doi: 10.1021/mp100465q.
-
(2011)
Mol. Pharm
, vol.8
, pp. 889-900
-
-
Chen, L.1
Li, Y.2
Zhao, Q.3
Peng, H.4
Hou, T.5
-
16
-
-
85006247369
-
Sweetness prediction of natural compounds
-
Chéron, J.-B., Casciuc, I., Golebiowski, J., Antonczak, S., and Fiorucci, S. (2017). Sweetness prediction of natural compounds. Food Chem. 221, 1421-1425. doi: 10.1016/j.foodchem.2016.10.145.
-
(2017)
Food Chem
, vol.221
, pp. 1421-1425
-
-
Chéron, J.-B.1
Casciuc, I.2
Golebiowski, J.3
Antonczak, S.4
Fiorucci, S.5
-
17
-
-
84870314938
-
Extraoral bitter taste receptors as mediators of off-target drug effects
-
Clark, A. A., Liggett, S. B., and Munger, S. D. (2012). Extraoral bitter taste receptors as mediators of off-target drug effects. FASEB J. 26, 4827-4831. doi: 10.1096/fj.12-215087.
-
(2012)
FASEB J
, vol.26
, pp. 4827-4831
-
-
Clark, A.A.1
Liggett, S.B.2
Munger, S.D.3
-
18
-
-
84962699956
-
Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets
-
Cortes-Ciriano, I. (2016). Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets. J. Cheminformat. 8:13. doi: 10.1186/s13321-016-0125-7.
-
(2016)
J. Cheminformat
, vol.8
, pp. 13
-
-
Cortes-Ciriano, I.1
-
19
-
-
22344448221
-
Chemical and biological modification of cynaropicrin and grosheimin: a structure-bitterness relationship study
-
Cravotto, G., Nano, G. M., Binello, A., Spagliardi, P., and Seu, G. (2005). Chemical and biological modification of cynaropicrin and grosheimin: a structure-bitterness relationship study. J. Sci. Food Agric. 85, 1757-1764. doi: 10.1002/jsfa.2180.
-
(2005)
J. Sci. Food Agric
, vol.85
, pp. 1757-1764
-
-
Cravotto, G.1
Nano, G.M.2
Binello, A.3
Spagliardi, P.4
Seu, G.5
-
20
-
-
84959436465
-
A new QSPR study on relative sweetness
-
Cristian, R., Piercosimo, T., and Pablo, R. D. (2016). A new QSPR study on relative sweetness. Int. J. Quant. Struct. Prop. Relat. 1, 78-93. doi: 10.4018/IJQSPR.2016010104.
-
(2016)
Int. J. Quant. Struct. Prop. Relat
, vol.1
, pp. 78-93
-
-
Cristian, R.1
Piercosimo, T.2
Pablo, R.D.3
-
21
-
-
85029893239
-
Bitter or not? BitterPredict, a tool for predicting taste from chemical structure
-
Dagan-Wiener, A., Nissim, I., Ben Abu, N., Borgonovo, G., Bassoli, A., and Niv, M. Y. (2017). Bitter or not? BitterPredict, a tool for predicting taste from chemical structure. Sci. Rep. 7, 12074-12086. doi: 10.1038/s41598-017-12359-7.
-
(2017)
Sci. Rep
, vol.7
, pp. 12074-12086
-
-
Dagan-Wiener, A.1
Nissim, I.2
Ben Abu, N.3
Borgonovo, G.4
Bassoli, A.5
Niv, M.Y.6
-
22
-
-
84951743686
-
Comparing Class A GPCRs to bitter taste receptors: structural motifs, ligand interactions and agonist-to-antagonist ratios
-
Di Pizio, A., Levit, A., Slutzki, M., Behrens, M., Karaman, R., and Niv, M. Y. (2016). Comparing Class A GPCRs to bitter taste receptors: structural motifs, ligand interactions and agonist-to-antagonist ratios. Methods Cell Biol. 132, 401-427. doi: 10.1016/bs.mcb.2015.10.005.
-
(2016)
Methods Cell Biol
, vol.132
, pp. 401-427
-
-
Di Pizio, A.1
Levit, A.2
Slutzki, M.3
Behrens, M.4
Karaman, R.5
Niv, M.Y.6
-
23
-
-
84930870868
-
Promiscuity and selectivity of bitter molecules and their receptors
-
Di Pizio, A., and Niv, M. Y. (2015). Promiscuity and selectivity of bitter molecules and their receptors. Bioorg. Med. Chem. 23, 4082-4091. doi: 10.1016/j.bmc.2015.04.025.
-
(2015)
Bioorg. Med. Chem
, vol.23
, pp. 4082-4091
-
-
Di Pizio, A.1
Niv, M.Y.2
-
24
-
-
0033667684
-
Bitter taste, phytonutrients, and the consumer: a review
-
Drewnowski, A., and Gomez-Carneros, C. (2000). Bitter taste, phytonutrients, and the consumer: a review. Am. J. Clin. Nutr. 72, 1424-1435. doi: 10.1093/ajcn/72.6.1424.
-
(2000)
Am. J. Clin. Nutr
, vol.72
, pp. 1424-1435
-
-
Drewnowski, A.1
Gomez-Carneros, C.2
-
25
-
-
78649621062
-
A predictive ligand-based bayesian model for human drug-induced liver injury
-
Ekins, S., Williams, A. J., and Xu, J. J. (2010). A predictive ligand-based bayesian model for human drug-induced liver injury. Drug Metab. Dispos. 38, 2302-2308. doi: 10.1124/dmd.110.035113.
-
(2010)
Drug Metab. Dispos
, vol.38
, pp. 2302-2308
-
-
Ekins, S.1
Williams, A.J.2
Xu, J.J.3
-
26
-
-
0030439957
-
How are bitter and sweet tastes related?
-
Eric Walters, D. (1996). How are bitter and sweet tastes related? Trends Food Sci. Technol. 7, 399-403. doi: 10.1016/S0924-2244(96)10040-6.
-
(1996)
Trends Food Sci. Technol
, vol.7
, pp. 399-403
-
-
Eric Walters, D.1
-
27
-
-
33749240615
-
Modeling the human PTC bitter-taste receptor interactions with bitter tastants
-
Floriano, W. B., Hall, S., Vaidehi, N., Kim, U., Drayna, D., and Goddard, W. A. (2006). Modeling the human PTC bitter-taste receptor interactions with bitter tastants. J. Mol. Model. 12, 931-941. doi: 10.1007/s00894-006-0102-6.
-
(2006)
J. Mol. Model
, vol.12
, pp. 931-941
-
-
Floriano, W.B.1
Hall, S.2
Vaidehi, N.3
Kim, U.4
Drayna, D.5
Goddard, W.A.6
-
28
-
-
0037186544
-
Stochastic gradient boosting
-
Friedman, J. H. (2002). Stochastic gradient boosting. Comput. Stat. Data Anal. 38, 367-378. doi: 10.1016/S0167-9473(01)00065-2.
-
(2002)
Comput. Stat. Data Anal
, vol.38
, pp. 367-378
-
-
Friedman, J.H.1
-
29
-
-
84862192766
-
ChEMBL: a large-scale bioactivity database for drug discovery
-
Gaulton, A., Bellis, L. J., Bento, A. P., Chambers, J., Davies, M., Hersey, A., et al. (2012). ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 40, 1100-1107. doi: 10.1093/nar/gkr777.
-
(2012)
Nucleic Acids Res
, vol.40
, pp. 1100-1107
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
-
30
-
-
78650191703
-
Visualization of molecular selectivity and structure generation for selective dopamine inhibitors
-
Hasegawa, K., Keiya, M., and Funatsu, K. (2010). Visualization of molecular selectivity and structure generation for selective dopamine inhibitors. Mol. Inform. 29, 793-800. doi: 10.1002/minf.201000096.
-
(2010)
Mol. Inform
, vol.29
, pp. 793-800
-
-
Hasegawa, K.1
Keiya, M.2
Funatsu, K.3
-
31
-
-
85035315619
-
Trends in GPCR drug discovery: new agents, targets and indications
-
Hauser, A. S., Attwood, M. M., Rask-Andersen, M., Schiöth, H. B., and Gloriam, D. E. (2017). Trends in GPCR drug discovery: new agents, targets and indications. Nat. Rev. Drug Discov. 16, 829-842. doi: 10.1038/nrd.2017.1178.
-
(2017)
Nat. Rev. Drug Discov
, vol.16
, pp. 829-842
-
-
Hauser, A.S.1
Attwood, M.M.2
Rask-Andersen, M.3
Schiöth, H.B.4
Gloriam, D.E.5
-
32
-
-
84861490431
-
Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening
-
Hu, G., Kuang, G., Xiao, W., Li, W., Liu, G., and Tang, Y. (2012). Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening. J. Chem. Inf. Model. 52, 1103-1113. doi: 10.1021/ci300030u.
-
(2012)
J. Chem. Inf. Model
, vol.52
, pp. 1103-1113
-
-
Hu, G.1
Kuang, G.2
Xiao, W.3
Li, W.4
Liu, G.5
Tang, Y.6
-
33
-
-
84962422602
-
BitterX: a tool for understanding bitter taste in humans
-
Huang, W., Shen, Q., Su, X., Ji, M., Liu, X., Chen, Y., et al. (2016). BitterX: a tool for understanding bitter taste in humans. Sci. Rep. 6, 23450-23457. doi: 10.1038/srep23450.
-
(2016)
Sci. Rep
, vol.6
, pp. 23450-23457
-
-
Huang, W.1
Shen, Q.2
Su, X.3
Ji, M.4
Liu, X.5
Chen, Y.6
-
34
-
-
20444407285
-
k Nearest neighbors QSAR modeling as a variational problem: theory and applications
-
Itskowitz, P., and Tropsha, A. (2005). k Nearest neighbors QSAR modeling as a variational problem: theory and applications. J. Chem. Inf. Model. 45, 777-785. doi: 10.1021/ci049628+.
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 777-785
-
-
Itskowitz, P.1
Tropsha, A.2
-
35
-
-
84961891821
-
Bitter taste receptors: novel insights into the biochemistry and pharmacology
-
Jaggupilli, A., Howard, R., Upadhyaya, J. D., Bhullar, R. P., and Chelikani, P. (2016). Bitter taste receptors: novel insights into the biochemistry and pharmacology. Int. J. Biochem. Cell Biol. 77, 184-196. doi: 10.1016/j.biocel.2016.03.005.
-
(2016)
Int. J. Biochem. Cell Biol
, vol.77
, pp. 184-196
-
-
Jaggupilli, A.1
Howard, R.2
Upadhyaya, J.D.3
Bhullar, R.P.4
Chelikani, P.5
-
36
-
-
84902838969
-
Identification of novel compounds for human bitter taste receptors
-
Ji, M., Su, X., Su, X., Chen, Y., Huang, W., Zhang, J., et al. (2014). Identification of novel compounds for human bitter taste receptors. Chem. Biol. Drug Des. 84, 63-74. doi: 10.1111/cbdd.12293.
-
(2014)
Chem. Biol. Drug Des
, vol.84
, pp. 63-74
-
-
Ji, M.1
Su, X.2
Su, X.3
Chen, Y.4
Huang, W.5
Zhang, J.6
-
37
-
-
84973879531
-
Probing the binding pocket of the broadly tuned human bitter taste receptor TAS2R14 by chemical modification of cognate agonists
-
Karaman, R., Nowak, S., Di Pizio, A., Kitaneh, H., Abu-Jaish, A., Meyerhof, W., et al. (2016). Probing the binding pocket of the broadly tuned human bitter taste receptor TAS2R14 by chemical modification of cognate agonists. Chem. Biol. Drug Des. 88, 66-75. doi: 10.1111/cbdd.12734.
-
(2016)
Chem. Biol. Drug Des
, vol.88
, pp. 66-75
-
-
Karaman, R.1
Nowak, S.2
Di Pizio, A.3
Kitaneh, H.4
Abu-Jaish, A.5
Meyerhof, W.6
-
38
-
-
85060335494
-
Predictive toxicology: modeling chemical induced toxicological response combining circular fingerprints with random forest and support vector machine
-
Koutsoukas, A., St. Amand, J., Mishra, M., and Huan, J. (2016). Predictive toxicology: modeling chemical induced toxicological response combining circular fingerprints with random forest and support vector machine. Front. Enrivon. Sci. 4:11. doi: 10.3389/fenvs.2016.00011.
-
(2016)
Front. Enrivon. Sci
, vol.4
, pp. 11
-
-
Koutsoukas, A.1
St Amand, J.2
Mishra, M.3
Huan, J.4
-
39
-
-
84930630277
-
Deep learning
-
LeCun, Y., Bengio, Y., and Hinton, G. (2015). Deep learning. Nature 521, 436-444. doi: 10.1038/nature14539.
-
(2015)
Nature
, vol.521
, pp. 436-444
-
-
LeCun, Y.1
Bengio, Y.2
Hinton, G.3
-
40
-
-
84899503308
-
The bitter pill: clinical drugs that activate the human bitter taste receptor TAS2R14
-
Levit, A., Nowak, S., Peters, M., Wiener, A., Meyerhof, W., Behrens, M., et al. (2014). The bitter pill: clinical drugs that activate the human bitter taste receptor TAS2R14. FASEB J. 28, 1181-1197. doi: 10.1096/fj.13-242594.
-
(2014)
FASEB J
, vol.28
, pp. 1181-1197
-
-
Levit, A.1
Nowak, S.2
Peters, M.3
Wiener, A.4
Meyerhof, W.5
Behrens, M.6
-
41
-
-
33751044421
-
New bitter-masking compounds: hydroxylated benzoic acid amides of aromatic amines as structural analogues of homoeriodictyol
-
Ley, J. P., Blings, M., Paetz, S., Krammer, G. E., and Bertram, H.-J. (2006). New bitter-masking compounds: hydroxylated benzoic acid amides of aromatic amines as structural analogues of homoeriodictyol. J. Agric. Food Chem. 54, 8574-8579. doi: 10.1021/jf0617061.
-
(2006)
J. Agric. Food Chem
, vol.54
, pp. 8574-8579
-
-
Ley, J.P.1
Blings, M.2
Paetz, S.3
Krammer, G.E.4
Bertram, H.-J.5
-
42
-
-
84878530705
-
Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed structural prediction of agonist binding
-
Marchiori, A., Capece, L., Giorgetti, A., Gasparini, P., Behrens, M., Carloni, P., et al. (2013). Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed structural prediction of agonist binding. PLoS ONE 8:e64675. doi: 10.1371/journal.pone.0064675.
-
(2013)
PLoS ONE
, vol.8
-
-
Marchiori, A.1
Capece, L.2
Giorgetti, A.3
Gasparini, P.4
Behrens, M.5
Carloni, P.6
-
43
-
-
84866384167
-
Interpretability of SAR/QSAR models of any complexity by atomic contributions
-
Marcou, G., Horvath, D., Solov'ev, V., Arrault, A., Vayer, P., and Varnek, A. (2012). Interpretability of SAR/QSAR models of any complexity by atomic contributions. Mol. Inform. 31, 639-642. doi: 10.1002/minf.201100136.
-
(2012)
Mol. Inform
, vol.31
, pp. 639-642
-
-
Marcou, G.1
Horvath, D.2
Solov'ev, V.3
Arrault, A.4
Vayer, P.5
Varnek, A.6
-
44
-
-
84882909947
-
The bad taste of medicines: overview of basic research on bitter taste
-
Mennella, J. A., Spector, A. C., Reed, D. R., and Coldwell, S. E. (2013). The bad taste of medicines: overview of basic research on bitter taste. Clin. Ther. 35, 1225-1246. doi: 10.1016/j.clinthera.2013.06.007.
-
(2013)
Clin. Ther
, vol.35
, pp. 1225-1246
-
-
Mennella, J.A.1
Spector, A.C.2
Reed, D.R.3
Coldwell, S.E.4
-
45
-
-
77950114281
-
The molecular receptive ranges of human TAS2R bitter taste receptors
-
Meyerhof, W., Batram, C., Kuhn, C., Brockhoff, A., Chudoba, E., Bufe, B., et al. (2010). The molecular receptive ranges of human TAS2R bitter taste receptors. Chem. Senses 35, 157-170. doi: 10.1093/chemse/bjp092.
-
(2010)
Chem. Senses
, vol.35
, pp. 157-170
-
-
Meyerhof, W.1
Batram, C.2
Kuhn, C.3
Brockhoff, A.4
Chudoba, E.5
Bufe, B.6
-
46
-
-
0000974831
-
'Bitterness of peptides: amino acid composition and chain length,'
-
Hamburg: American Chemical Society
-
Ney, K. H. (1979). 'Bitterness of peptides: amino acid composition and chain length,' in Food Taste Chemistry (Hamburg: American Chemical Society), 149-173. doi: 10.1021/bk-1979-0115.ch006.
-
(1979)
Food Taste Chemistry
, pp. 149-173
-
-
Ney, K.H.1
-
47
-
-
80053512597
-
Open babel: an open chemical toolbox
-
O'Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T., and Hutchison, G. R. (2011). Open babel: an open chemical toolbox. J. Cheminform. 3, 33-46. doi: 10.1186/1758-2946-3-33.
-
(2011)
J. Cheminform
, vol.3
, pp. 33-46
-
-
O'Boyle, N.M.1
Banck, M.2
James, C.A.3
Morley, C.4
Vandermeersch, T.5
Hutchison, G.R.6
-
48
-
-
85035323751
-
Interpretation of quantitative structure-activity relationship models: past, present, and future
-
Polishchuk, P. (2017). Interpretation of quantitative structure-activity relationship models: past, present, and future. J. Chem. Inf. Model. 57, 2618-2639. doi: 10.1021/acs.jcim.7b00274.
-
(2017)
J. Chem. Inf. Model
, vol.57
, pp. 2618-2639
-
-
Polishchuk, P.1
-
49
-
-
24944559010
-
Building a tree of knowledge: analysis of bitter molecules
-
Rodgers, S., Busch, J., Peters, H., and Christ-Hazelhof, E. (2005). Building a tree of knowledge: analysis of bitter molecules. Chem. Senses 30, 547-557. doi: 10.1093/chemse/bji048.
-
(2005)
Chem. Senses
, vol.30
, pp. 547-557
-
-
Rodgers, S.1
Busch, J.2
Peters, H.3
Christ-Hazelhof, E.4
-
50
-
-
33646252229
-
Characterizing bitterness: identification of key structural features and development of a classification model
-
Rodgers, S., Glen, R. C., and Bender, A. (2006). Characterizing bitterness: identification of key structural features and development of a classification model. J. Chem. Inf. Model. 46, 569-576. doi: 10.1021/ci0504418.
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 569-576
-
-
Rodgers, S.1
Glen, R.C.2
Bender, A.3
-
51
-
-
85032643408
-
Support vector machine classification and regression prioritize different structural features for binary compound activity and potency value prediction
-
Rodríguez-Pérez, R., Vogt, M., and Bajorath, J. (2017). Support vector machine classification and regression prioritize different structural features for binary compound activity and potency value prediction. ACS Omega 2, 6371-6379. doi: 10.1021/acsomega.7b01079.
-
(2017)
ACS Omega
, vol.2
, pp. 6371-6379
-
-
Rodríguez-Pérez, R.1
Vogt, M.2
Bajorath, J.3
-
52
-
-
77952772341
-
Extended-connectivity fingerprints
-
Rogers, D., and Hahn, M. (2010). Extended-connectivity fingerprints. J. Chem. Inf. Model. 50, 742-754. doi: 10.1021/ci100050t.
-
(2010)
J. Chem. Inf. Model
, vol.50
, pp. 742-754
-
-
Rogers, D.1
Hahn, M.2
-
53
-
-
84959324876
-
Quantitative structure-activity relationships to predict sweet and non-sweet tastes
-
Rojas, C., Ballabio, D., Consonni, V., Tripaldi, P., Mauri, A., and Todeschini, R. (2016). Quantitative structure-activity relationships to predict sweet and non-sweet tastes. Theor. Chem. Acc. 135, 66-78. doi: 10.1007/s00214-016-1812-1.
-
(2016)
Theor. Chem. Acc
, vol.135
, pp. 66-78
-
-
Rojas, C.1
Ballabio, D.2
Consonni, V.3
Tripaldi, P.4
Mauri, A.5
Todeschini, R.6
-
54
-
-
84923924494
-
Snooker structure-based pharmacophore model explains differences in agonist and blocker binding to bitter receptor hTAS2R39
-
Roland, W. S. U., Sanders, M. P. A., Van Buren, L., Gouka, R. J., Gruppen, H., Vincken, J.-P., et al. (2015). Snooker structure-based pharmacophore model explains differences in agonist and blocker binding to bitter receptor hTAS2R39. PLoS ONE 10:e0118200. doi: 10.1371/journal.pone.0118200.
-
(2015)
PLoS ONE
, vol.10
-
-
Roland, W.S.U.1
Sanders, M.P.A.2
Van Buren, L.3
Gouka, R.J.4
Gruppen, H.5
Vincken, J.-P.6
-
55
-
-
84887705499
-
Bitter taste receptor activation by flavonoids and isoflavonoids: modeled structural requirements for activation of hTAS2R14 and hTAS2R39
-
Roland, W. S. U., Van Buren, L., Gruppen, H., Driesse, M., Gouka, R. J., Smit, G., et al. (2013). Bitter taste receptor activation by flavonoids and isoflavonoids: modeled structural requirements for activation of hTAS2R14 and hTAS2R39. J. Agric. Food Chem. 61, 10454-10466. doi: 10.1021/jf403387p.
-
(2013)
J. Agric. Food Chem
, vol.61
, pp. 10454-10466
-
-
Roland, W.S.U.1
Van Buren, L.2
Gruppen, H.3
Driesse, M.4
Gouka, R.J.5
Smit, G.6
-
56
-
-
85025067266
-
Taste buds: cells, signals and synapses
-
Roper, S. D., and Chaudhari, N. (2017). Taste buds: cells, signals and synapses. Nature Rev. Neurosci. 18, 485-497. doi: 10.1038/nrn.2017.68.
-
(2017)
Nature Rev. Neurosci
, vol.18
, pp. 485-497
-
-
Roper, S.D.1
Chaudhari, N.2
-
57
-
-
37349097759
-
Y-Randomization and its variants in QSPR/QSAR
-
Rücker, C., Rücker, G., and Meringer, M. (2007). Y-Randomization and its variants in QSPR/QSAR. J. Chem. Inf. Model. 47, 2345-2357. doi: 10.1021/ci700157b.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 2345-2357
-
-
Rücker, C.1
Rücker, G.2
Meringer, M.3
-
58
-
-
84941145251
-
Evidence for a transient additional ligand binding site in the TAS2R46 bitter taste receptor
-
Sandal, M., Behrens, M., Brockhoff, A., Musiani, F., Giorgetti, A., Carloni, P., et al. (2015). Evidence for a transient additional ligand binding site in the TAS2R46 bitter taste receptor. J. Chem. Theory Comput. 11, 4439-4449. doi: 10.1021/acs.jctc.5b00472.
-
(2015)
J. Chem. Theory Comput
, vol.11
, pp. 4439-4449
-
-
Sandal, M.1
Behrens, M.2
Brockhoff, A.3
Musiani, F.4
Giorgetti, A.5
Carloni, P.6
-
59
-
-
48249103160
-
Exploring the odorant binding site of a G-Protein-Coupled olfactory receptor
-
Sayako, K., Takatsugu, H., and Kazushige, T. (2008). Exploring the odorant binding site of a G-Protein-Coupled olfactory receptor. Curr. Comput. Aided Drug Des. 4, 123-131. doi: 10.2174/157340908784533247.
-
(2008)
Curr. Comput. Aided Drug Des
, vol.4
, pp. 123-131
-
-
Sayako, K.1
Takatsugu, H.2
Kazushige, T.3
-
60
-
-
34347400020
-
Quantitative elucidation of the structure-bitterness relationship of cynaropicrin and grosheimin derivatives
-
Scotti, L., Scotti, M. T., Ishiki, H. M., Ferreira, M. J. P., Emerenciano, V. P., De, S., et al. (2007). Quantitative elucidation of the structure-bitterness relationship of cynaropicrin and grosheimin derivatives. Food Chem. 105, 77-83. doi: 10.1016/j.foodchem.2007.03.038.
-
(2007)
Food Chem
, vol.105
, pp. 77-83
-
-
Scotti, L.1
Scotti, M.T.2
Ishiki, H.M.3
Ferreira, M.J.P.4
Emerenciano, V.P.5
De, S.6
-
61
-
-
84961960745
-
Bitter taste receptors: extraoral roles in pathophysiology
-
Shaik, F. A., Singh, N., Arakawa, M., Duan, K., Bhullar, R. P., and Chelikani, P. (2016). Bitter taste receptors: extraoral roles in pathophysiology. Int. J. Biochem. Cell Biol. 77, 197-204. doi: 10.1016/j.biocel.2016.03.011.
-
(2016)
Int. J. Biochem. Cell Biol
, vol.77
, pp. 197-204
-
-
Shaik, F.A.1
Singh, N.2
Arakawa, M.3
Duan, K.4
Bhullar, R.P.5
Chelikani, P.6
-
62
-
-
80053906739
-
Structural basis of activation of bitter taste receptor T2R1 and comparison with class A G-protein-coupled Receptors (GPCRs)
-
Singh, N., Pydi, S. P., Upadhyaya, J., and Chelikani, P. (2011). Structural basis of activation of bitter taste receptor T2R1 and comparison with class A G-protein-coupled Receptors (GPCRs). J. Biol. Chem. 286, 36032-36041. doi: 10.1074/jbc.M111.246983.
-
(2011)
J. Biol. Chem
, vol.286
, pp. 36032-36041
-
-
Singh, N.1
Pydi, S.P.2
Upadhyaya, J.3
Chelikani, P.4
-
63
-
-
84893761522
-
QSBR study of bitter taste of peptides: application of GA-PLS in combination with MLR, SVM, and ANN approaches
-
Soltani, S., Haghaei, H., Shayanfar, A., Vallipour, J., Asadpour Zeynali, K., and Jouyban, A. (2013). QSBR study of bitter taste of peptides: application of GA-PLS in combination with MLR, SVM, and ANN approaches. BioMed Res. Int. 2013:13. doi: 10.1155/2013/501310.
-
(2013)
BioMed Res. Int
, vol.2013
, pp. 13
-
-
Soltani, S.1
Haghaei, H.2
Shayanfar, A.3
Vallipour, J.4
Asadpour Zeynali, K.5
Jouyban, A.6
-
64
-
-
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., and Coyle, C. M. (2002). Further studies on the synthesis and tastes of monosubstituted benzenesulfamates. A semi-quantitative structure-taste relationship for the meta-compounds. Food Chem. 79, 15-22. doi: 10.1016/S0308-8146(02)00169-3.
-
(2002)
Food Chem
, vol.79
, pp. 15-22
-
-
Spillane, W.J.1
Feeney, B.G.2
Coyle, C.M.3
-
65
-
-
85034112001
-
Multi-scale simulations of membrane proteins: the case of bitter taste receptors
-
Suku, E., Fierro, F., Giorgetti, A., Alfonso-Prieto, M., and Carloni, P. (2017). Multi-scale simulations of membrane proteins: the case of bitter taste receptors. J. Sci. Adv. Mater Dev. 2, 15-21. doi: 10.1016/j.jsamd.2017.03.001.
-
(2017)
J. Sci. Adv. Mater Dev
, vol.2
, pp. 15-21
-
-
Suku, E.1
Fierro, F.2
Giorgetti, A.3
Alfonso-Prieto, M.4
Carloni, P.5
-
66
-
-
0020438128
-
A Consideration for structure-taste correlations of perillartines using pattern-recognition techniques
-
Takahashi, Y., Miyashita, Y., Tanaka, Y., Abe, H., and Sasaki, S. (1982). A Consideration for structure-taste correlations of perillartines using pattern-recognition techniques. J. Med. Chem. 25, 1245-1248. doi: 10.1021/jm00352a030.
-
(1982)
J. Med. Chem
, vol.25
, pp. 1245-1248
-
-
Takahashi, Y.1
Miyashita, Y.2
Tanaka, Y.3
Abe, H.4
Sasaki, S.5
-
67
-
-
84857390742
-
The predicted 3D structure of bitter taste receptors, TAS2R38 based on a BiHelix and SuperBiHelix Methodologies
-
Tan, J., Abrol, R., Trzaskowski, B., and Goddard, W. A. III. (2011). The predicted 3D structure of bitter taste receptors, TAS2R38 based on a BiHelix and SuperBiHelix Methodologies. Proc. Environ. Sci. 8, 543-548. doi: 10.1016/j.proenv.2011.10.084.
-
(2011)
Proc. Environ. Sci
, vol.8
, pp. 543-548
-
-
Tan, J.1
Abrol, R.2
Trzaskowski, B.3
Goddard, W.A.4
-
68
-
-
84876743796
-
Random forests for feature selection in QSPR Models-an application for predicting standard enthalpy of formation of hydrocarbons
-
Teixeira, A. L., Leal, J. P., and Falcao, A. O. (2013). Random forests for feature selection in QSPR Models-an application for predicting standard enthalpy of formation of hydrocarbons. J. Cheminform. 5:9. doi: 10.1186/1758-2946-5-9.
-
(2013)
J. Cheminform
, vol.5
, pp. 9
-
-
Teixeira, A.L.1
Leal, J.P.2
Falcao, A.O.3
-
69
-
-
77956964002
-
Best practices for QSAR model development, validation, and exploitation
-
Tropsha, A. (2010). Best practices for QSAR model development, validation, and exploitation. Mol. Inform. 29, 476-488. doi: 10.1002/minf.201000061.
-
(2010)
Mol. Inform
, vol.29
, pp. 476-488
-
-
Tropsha, A.1
-
71
-
-
85031805365
-
MouseTox: an online toxicity assessment tool for small molecules through enalos cloud platform
-
Varsou, D.-D., Melagraki, G., Sarimveis, H., and Afantitis, A. (2017). MouseTox: an online toxicity assessment tool for small molecules through enalos cloud platform. Food Chem. Toxicol. 110, 83-93. doi: 10.1016/j.fct.2017.09.058.
-
(2017)
Food Chem. Toxicol
, vol.110
, pp. 83-93
-
-
Varsou, D.-D.1
Melagraki, G.2
Sarimveis, H.3
Afantitis, A.4
-
72
-
-
85017178494
-
Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues
-
Wang, N.-N., Huang, C., Dong, J., Yao, Z.-J., Zhu, M.-F., Deng, Z.-K., et al. (2017). Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues. RSC Adv. 7, 19007-19018. doi: 10.1039/C6RA28442F.
-
(2017)
RSC Adv
, vol.7
, pp. 19007-19018
-
-
Wang, N.-N.1
Huang, C.2
Dong, J.3
Yao, Z.-J.4
Zhu, M.-F.5
Deng, Z.-K.6
-
73
-
-
84856499826
-
BitterDB: a database of bitter compounds
-
Wiener, A., Shudler, M., Levit, A., and Niv, M. Y. (2012). BitterDB: a database of bitter compounds. Nucleic Acids Res. 40, 413-419. doi: 10.1093/nar/gkr755.
-
(2012)
Nucleic Acids Res
, vol.40
, pp. 413-419
-
-
Wiener, A.1
Shudler, M.2
Levit, A.3
Niv, M.Y.4
-
74
-
-
5344244908
-
Chemical similarity searching
-
Willett, P., Barnard, J. M., and Downs, G. M. (1998). Chemical similarity searching. J. Chem. Inf. Comput. Sci. 38, 983-996. doi: 10.1021/ci9800211.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
75
-
-
85020918456
-
Evaluation of different methods for identification of structural alerts using chemical ames mutagenicity data set as a benchmark
-
Yang, H., Li, J., Wu, Z., Li, W., Liu, G., and Tang, Y. (2017). Evaluation of different methods for identification of structural alerts using chemical ames mutagenicity data set as a benchmark. Chem. Res. Toxicol. 30, 1355-1364. doi: 10.1021/acs.chemrestox.7b00083.
-
(2017)
Chem. Res. Toxicol
, vol.30
, pp. 1355-1364
-
-
Yang, H.1
Li, J.2
Wu, Z.3
Li, W.4
Liu, G.5
Tang, Y.6
-
76
-
-
85014132566
-
In Silico prediction of physicochemical properties of environmental chemicals using molecular fingerprints and machine learning
-
Zang, Q., Mansouri, K., Williams, A. J., Judson, R. S., Allen, D. G., Casey, W. M., et al. (2017). In Silico prediction of physicochemical properties of environmental chemicals using molecular fingerprints and machine learning. J. Chem. Inform. Model. 57, 36-49. doi: 10.1021/acs.jcim.6b00625.
-
(2017)
J. Chem. Inform. Model
, vol.57
, pp. 36-49
-
-
Zang, Q.1
Mansouri, K.2
Williams, A.J.3
Judson, R.S.4
Allen, D.G.5
Casey, W.M.6
-
77
-
-
84883828968
-
Prediction of sweetness by multilinear regression analysis and support vector machine
-
Zhong, M., Chong, Y., Nie, X., Yan, A., and Yuan, Q. (2013). Prediction of sweetness by multilinear regression analysis and support vector machine. J. Food Sci. 78, 1445-1450. doi: 10.1111/1750-3841.12199.
-
(2013)
J. Food Sci
, vol.78
, pp. 1445-1450
-
-
Zhong, M.1
Chong, Y.2
Nie, X.3
Yan, A.4
Yuan, Q.5
|