-
1
-
-
0029783934
-
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
-
Patterson, D. E.; Cramer, R. D.; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E., Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors. J. Med. Chem. 1996, 39, 3049–3059.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
2
-
-
33750976700
-
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
-
Leach, A. G.; Jones, H. D.; Cosgrove, D. A.; Kenny, P. W.; Ruston, L.; MacFaul, P.; Wood, J. M.; Colclough, N.; Law, B., Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure. J. Med. Chem. 2006, 49, 6672–6682.
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6672-6682
-
-
Leach, A.G.1
Jones, H.D.2
Cosgrove, D.A.3
Kenny, P.W.4
Ruston, L.5
Macfaul, P.6
Wood, J.M.7
Colclough, N.8
Law, B.9
-
3
-
-
33244456816
-
Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR
-
Sheridan, R. P.; Hunt, P.; Culberson, J. C., Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR. J. Chem. Inf. Model. 2006, 46 (1), 180–192.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, Issue.1
, pp. 180-192
-
-
Sheridan, R.P.1
Hunt, P.2
Culberson, J.C.3
-
4
-
-
34547881486
-
Pyrrolidines as Potent Functional Agonists of the Human Melanocortin-4 Receptor
-
Tran, J. A.; Chen, C. W.; Jiang, W.; Tucci, F. C.; Fleck, B. A.; Marinkovic, D.; Arellano, M.; Chen, C.; Tran, J. A.; Chen, C. W.; Jiang, W.; Tucci, F. C.; Fleck, B. A.; Marinkovic, D.; Arellano, M.; Chen, C., Pyrrolidines as Potent Functional Agonists of the Human Melanocortin-4 Receptor. Bioorg. Med. Chem. Lett. 2007, 17, 5165–5170.
-
(2007)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 5165-5170
-
-
Tran, J.A.1
Chen, C.W.2
Jiang, W.3
Tucci, F.C.4
Fleck, B.A.5
Marinkovic, D.6
Arellano, M.7
Chen, C.8
Tran, J.A.9
Chen, C.W.10
Jiang, W.11
Tucci, F.C.12
Fleck, B.A.13
Marinkovic, D.14
Arellano, M.15
Chen, C.16
-
5
-
-
34249939200
-
Pyrroli-dinones as Orally Bioavailable Antagonists of the Human Melanocortin-4 Receptor with Anti-Cachectic Activity
-
Tran, J. A.; Tucci, F. C.; Jiang, W.; Marinkovic, D.; Chen, C. W.; Arellano, M.; Markison, S.; Fleck, B. A.; Wen, J.; White, N. S.; Pontillo, J.; Saunders, J.; Marks, D.; Hoare, S. R.; Madan, A.; Foster, A. C.; Chen, C.; Tran, J. A.; Tucci, F. C.; Jiang, W.; Marinkovic, D.; Chen, C. W.; Arellano, M.; Markison, S.; Fleck, B. A.; Wen, J.; White, N. S.; Pontillo, J.; Saunders, J.; Marks, D.; Hoare, S. R.; Madan, A.; Foster, A. C.; Chen, C., Pyrroli-dinones as Orally Bioavailable Antagonists of the Human Melanocortin-4 Receptor with Anti-Cachectic Activity. Bioorg. Med. Chem. Lett. 2007, 15, 5166–5176.
-
(2007)
Bioorg. Med. Chem. Lett.
, vol.15
, pp. 5166-5176
-
-
Tran, J.A.1
Tucci, F.C.2
Jiang, W.3
Marinkovic, D.4
Chen, C.W.5
Arellano, M.6
Markison, S.7
Fleck, B.A.8
Wen, J.9
White, N.S.10
Pontillo, J.11
Saunders, J.12
Marks, D.13
Hoare, S.R.14
Madan, A.15
Foster, A.C.16
Chen, C.17
Tran, J.A.18
Tucci, F.C.19
Jiang, W.20
Marinkovic, D.21
Chen, C.W.22
Arellano, M.23
Markison, S.24
Fleck, B.A.25
Wen, J.26
White, N.S.27
Pontillo, J.28
Saunders, J.29
Marks, D.30
Hoare, S.R.31
Madan, A.32
Foster, A.C.33
Chen, C.34
more..
-
6
-
-
33746931581
-
On Outliers and Activity Cliffs–Why QSAR Often Disappoints
-
Maggiora, G. M.; Maggiora, G. M., On Outliers and Activity Cliffs–Why QSAR Often Disappoints. J. Chem. Inf. Model. 2006, 46, 1535–1535.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1535-1535
-
-
Maggiora, G.M.1
Maggiora, G.M.2
-
7
-
-
42149090634
-
The Structure-Activity Landscape Index: Identifying and Quantifying Activity-Cliffs
-
Guha, R.; Van Drie, J. H., The Structure-Activity Landscape Index: Identifying and Quantifying Activity-Cliffs. J. Chem. Inf. Model. 2008, 48 (3), 646–658.
-
(2008)
J. Chem. Inf. Model
, vol.48
, Issue.3
, pp. 646-658
-
-
Guha, R.1
van Drie, J.H.2
-
8
-
-
0000524226
-
The First General Index of Molecular Complexity
-
Bertz, S., The First General Index of Molecular Complexity. J. Am. Chem. Soc. 1981, 103 (12), 3599–3601.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, Issue.12
, pp. 3599-3601
-
-
Bertz, S.1
-
9
-
-
26944499418
-
Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry
-
Allu, T. K.; Oprea, T. I., Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry. J. Chem. Inf. Model. 2005, 45 (5), 1237–1243.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, Issue.5
, pp. 1237-1243
-
-
Allu, T.K.1
Oprea, T.I.2
-
10
-
-
36148989137
-
SAR Index: Quantifying the Nature of Structure-Activity Relationships
-
Peltason, L.; Bajorath, J., SAR Index: Quantifying the Nature of Structure-Activity Relationships. J. Med. Chem. 2007, 50, 5571–5578.
-
(2007)
J. Med. Chem.
, vol.50
, pp. 5571-5578
-
-
Peltason, L.1
Bajorath, J.2
-
12
-
-
52049114159
-
Assessing How Well a Modeling Protocol Captures a Structure-Activity Landscape
-
Guha, R.; Van Drie, J. H., Assessing How Well a Modeling Protocol Captures a Structure-Activity Landscape. J. Chem. Inf. Model. 2008, 48 (8), 1716–1728.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, Issue.8
, pp. 1716-1728
-
-
Guha, R.1
van Drie, J.H.2
-
14
-
-
34547856997
-
Discovery and SAR Study of Novel Dihy-droquinoline Containing Glucocorticoid Receptor Agonists
-
Takahashi, H.; Bekkali, Y.; Capolino, A. J.; Gilmore, T.; Goldrick, S. E.; Kaplita, P. V.; Liu, L.; Nelson, R. M.; Terenzio, D.; Wang, J.; Zuvela-Jelaska, L.; Proudfoot, J.; Nabozny, G.; Thomson, D.; Takahashi, H.; Bekkali, Y.; Capolino, A. J.; Gilmore, T.; Goldrick, S. E.; Kaplita, P. V.; Liu, L.; Nelson, R. M.; Terenzio, D.; Wang, J.; Zuvela-Jelaska, L.; Proudfoot, J.; Nabozny, G.; Thomson, D., Discovery and SAR Study of Novel Dihy-droquinoline Containing Glucocorticoid Receptor Agonists. Bioorg. Med. Chem. Lett. 2007, 17, 5091–5095.
-
(2007)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 5091-5095
-
-
Takahashi, H.1
Bekkali, Y.2
Capolino, A.J.3
Gilmore, T.4
Goldrick, S.E.5
Kaplita, P.V.6
Liu, L.7
Nelson, R.M.8
Terenzio, D.9
Wang, J.10
Zuvela-Jelaska, L.11
Proudfoot, J.12
Nabozny, G.13
Thomson, D.14
Takahashi, H.15
Bekkali, Y.16
Capolino, A.J.17
Gilmore, T.18
Goldrick, S.E.19
Kaplita, P.V.20
Liu, L.21
Nelson, R.M.22
Terenzio, D.23
Wang, J.24
Zuvela-Jelaska, L.25
Proudfoot, J.26
Nabozny, G.27
Thomson, D.28
more..
-
15
-
-
32044456664
-
Discovery and SAR Study of Novel Dihydro-quinoline Containing Glucocorticoid Receptor Ligands
-
Takahashi, H.; Bekkali, Y.; Capolino, A. J.; Gilmore, T.; Goldrick, S. E.; Nelson, R. M.; Terenzio, D.; Wang, J.; Zuvela-Jelaska, L.; Proudfoot, J.; Nabozny, G.; Thomson, D.; Takahashi, H.; Bekkali, Y.; Capolino, A. J.; Gilmore, T.; Goldrick, S. E.; Nelson, R. M.; Terenzio, D.; Wang, J.; Zuvela-Jelaska, L.; Proudfoot, J.; Nabozny, G.; Thomson, D., Discovery and SAR Study of Novel Dihydro-quinoline Containing Glucocorticoid Receptor Ligands. Bioorg. Med. Chem. Lett. 2006, 16, 1549–1552.
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 1549-1552
-
-
Takahashi, H.1
Bekkali, Y.2
Capolino, A.J.3
Gilmore, T.4
Goldrick, S.E.5
Nelson, R.M.6
Terenzio, D.7
Wang, J.8
Zuvela-Jelaska, L.9
Proudfoot, J.10
Nabozny, G.11
Thomson, D.12
Takahashi, H.13
Bekkali, Y.14
Capolino, A.J.15
Gilmore, T.16
Goldrick, S.E.17
Nelson, R.M.18
Terenzio, D.19
Wang, J.20
Zuvela-Jelaska, L.21
Proudfoot, J.22
Nabozny, G.23
Thomson, D.24
more..
-
16
-
-
0001540595
-
On Random Graphs
-
Erdos, P.; Renyi, A., On Random Graphs. Publ Math. 1959, 6, 290–297.
-
(1959)
Publ Math
, vol.6
, pp. 290-297
-
-
Erdos, P.1
Renyi, A.2
-
17
-
-
33750177351
-
Centrality in Social Networks I: Conceptual Clarification
-
Freeman, L. C., Centrality in Social Networks I: Conceptual Clarification. Social Networks 1979, 1, 215–239.
-
(1979)
Social Networks
, vol.1
, pp. 215-239
-
-
Freeman, L.C.1
-
19
-
-
53549123322
-
Structure-Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure-Activity Relationship Indices
-
Wawer, M.; Peltason, L.; Weskamp, N.; Teckentrup, A.; Bajorath, J., Structure-Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure-Activity Relationship Indices. J. Med. Chem. 2008, 51 (19), 6075–6084.
-
(2008)
J. Med. Chem.
, vol.51
, Issue.19
, pp. 6075-6084
-
-
Wawer, M.1
Peltason, L.2
Weskamp, N.3
Teckentrup, A.4
Bajorath, J.5
-
20
-
-
64349113820
-
Elucidation of Structure-Activity Relationship Pathways in Biological Screening Data
-
Wawer, M.; Peltason, L.; Bajorath, J., Elucidation of Structure-Activity Relationship Pathways in Biological Screening Data. J. Chem. Inf. Model. 2009, 52 (4), 1075–1080.
-
(2009)
J. Chem. Inf. Model.
, vol.52
, Issue.4
, pp. 1075-1080
-
-
Wawer, M.1
Peltason, L.2
Bajorath, J.3
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