-
1
-
-
0038016118
-
-
London
-
PJB Publications Ltd., London. Web site: http://www.pjbpubs.com/.
-
-
-
-
2
-
-
0001894391
-
A ring-based chemical structural query system: Use of a novel ring-complexity heuristic
-
Nilakantan, R.; Bauman, N.; Haraki, K. S.; Venkataraghavan, R. A ring-based chemical structural query system: use of a novel ring-complexity heuristic. J. Chem. Inf. Comput. Sci. 1990, 30 (1), 65-68.
-
(1990)
J. Chem. Inf. Comput. Sci.
, vol.30
, Issue.1
, pp. 65-68
-
-
Nilakantan, R.1
Bauman, N.2
Haraki, K.S.3
Venkataraghavan, R.4
-
3
-
-
0038354182
-
A Ring-Imbedding Index and Its Use in Substructure Searching
-
Lipkus, A H. A Ring-Imbedding Index and Its Use in Substructure Searching. J. Chem. Inf. Comput. Sci. 1997, 37 (1), 92-97.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, Issue.1
, pp. 92-97
-
-
Lipkus, A.H.1
-
4
-
-
0000332594
-
Mining a large database for peptidomimetic ring structures using a topological index
-
Lipkus, A H. Mining a large database for peptidomimetic ring structures using a topological index. J. Chem. Inf. Comput. Sci. 1999, 39 (3), 582-586.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, Issue.3
, pp. 582-586
-
-
Lipkus, A.H.1
-
5
-
-
0035272185
-
Exploring chemical rings in a simple topological-descriptor space
-
Lipkus, A H. Exploring chemical rings in a simple topological-descriptor space. J. Chem. Inf. Comput. Sci. 2001, 41 (2), 430-438.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, Issue.2
, pp. 430-438
-
-
Lipkus, A.H.1
-
6
-
-
0031226661
-
Database diversity assessment: New ideas, concepts, and tools
-
Nilakantan, R.; Bauman, N.; Haraki, K. S. Database diversity assessment: new ideas, concepts, and tools. J. Comput.-Aided Mol. Des. 1997, 11 (5), 447-452.
-
(1997)
J. Comput.-Aided Mol. Des.
, vol.11
, Issue.5
, pp. 447-452
-
-
Nilakantan, R.1
Bauman, N.2
Haraki, K.S.3
-
7
-
-
0037019262
-
Synthesis and biological evaluation of some bioisosteres and congeners of the antitumor agent, 2-{4-[(7-chloro-2-quinoxalinyl)oxy]phenoxy}propionic acid (XK469)
-
Hazeldine, S. T.; Polin, L.; Kushner, J.; White, K.; Bouregeois, N. M.; Crantz, B.; Palomino, E.; Corbett, T. H.; Horwitz, J. P. Synthesis and Biological Evaluation of Some Bioisosteres and Congeners of the Antitumor Agent, 2-{4-[(7-Chloro-2-quinoxalinyl)oxy]phenoxy}propionic Acid (XK469). J. Med. Chem. 2002, 45 (14), 3130-3137.
-
(2002)
J. Med. Chem.
, vol.45
, Issue.14
, pp. 3130-3137
-
-
Hazeldine, S.T.1
Polin, L.2
Kushner, J.3
White, K.4
Bouregeois, N.M.5
Crantz, B.6
Palomino, E.7
Corbett, T.H.8
Horwitz, J.P.9
-
8
-
-
0037186458
-
Synthesis and nicotinic binding studies on enantiopure diazine analogues of the novel (2-Chloro-5-pyridyl)-9-azabicyclo[4.2.1]non-2-ene UB-165
-
Gohlke, H.; Guendisch, D.; Schwarz, S.; Seitz, G.; Tilotta, M. C.; Wegge, T. Synthesis and Nicotinic Binding Studies on Enantiopure Diazine Analogues of the Novel (2-Chloro-5-pyridyl)-9-azabicyclo[4.2.1]non-2-ene UB-165. J. Med. Chem. 2002, 45 (5), 1064-1072.
-
(2002)
J. Med. Chem.
, vol.45
, Issue.5
, pp. 1064-1072
-
-
Gohlke, H.1
Guendisch, D.2
Schwarz, S.3
Seitz, G.4
Tilotta, M.C.5
Wegge, T.6
-
9
-
-
0032488451
-
2 Endothelin antagonists: Evaluation of 2,1,3-benzothiadiazole as a methylenedioxyphenyl bioisostere
-
Mederski, W. W. K. R.; Osswald, M.; Dorsch, D.; Anzali, S.; Christadler, M.; Schmitges, C.-J.; Wilm, C. 2. Endothelin antagonists: evaluation of 2,1,3-benzothiadiazole as a methylenedioxyphenyl bioisostere. Bioorg. Med. Chem. Lett. 1998, 8 (1), 17-22.
-
(1998)
Bioorg. Med. Chem. Lett.
, vol.8
, Issue.1
, pp. 17-22
-
-
Mederski, W.W.K.R.1
Osswald, M.2
Dorsch, D.3
Anzali, S.4
Christadler, M.5
Schmitges, C.-J.6
Wilm, C.7
-
10
-
-
0034721133
-
Synthesis and pharmacological evaluation of thiopyran analogues of the dopamine D3 receptor-selective agonist (4aR,10bR)-(+)-trans-3,4,4a,10b-tetrahydro-4-n-propyl-2H,5H [1]benzopyrano[4,3-b]-1,4-oxazin-9-ol (PD 128907)
-
van Vliet, L. A.; Rodenhuis, N.; Dijkstra, D.; Wikstrom, H.; Pugsley, T. A.; Serpa, K. A.; Meltzer, L. T.; Heffner, T. G.; Wise, L. D.; Lajiness, M. E.; Huff, R. M.; Svensson, K.; Sundell, S.; Lundmark, M. Synthesis and pharmacological evaluation of thiopyran analogues of the dopamine D3 receptor-selective agonist (4aR,10bR)-(+)-trans-3,4,4a,10b-tetrahydro-4-n-propyl-2H,5H [1]benzopyrano[4,3-b]-1,4-oxazin-9-ol (PD 128907). J. Med. Chem. 2000, 43 (15), 2871-2882.
-
(2000)
J. Med. Chem.
, vol.43
, Issue.15
, pp. 2871-2882
-
-
Van Vliet, L.A.1
Rodenhuis, N.2
Dijkstra, D.3
Wikstrom, H.4
Pugsley, T.A.5
Serpa, K.A.6
Meltzer, L.T.7
Heffner, T.G.8
Wise, L.D.9
Lajiness, M.E.10
Huff, R.M.11
Svensson, K.12
Sundell, S.13
Lundmark, M.14
-
11
-
-
0036025428
-
The most common chemical replacements in drug-like compounds
-
Sheridan, R. P. The most common chemical replacements in drug-like compounds. J. Chem. Inf. Comput. Sci. 2002, 42 (1), 103-108.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, Issue.1
, pp. 103-108
-
-
Sheridan, R.P.1
-
13
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis, G. W.; Murcko, M. A. The Properties of Known Drugs. 1. Molecular Frameworks. J. Med. Chem. 1996, 39 (15), 2887-2893.
-
(1996)
J. Med. Chem.
, vol.39
, Issue.15
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
14
-
-
0033576605
-
Properties of known drugs. 2. Side chains
-
Bemis, G. W.; Murcko, M. A. Properties of known drugs. 2. Side chains. J. Med. Chem. 1999, 42 (25), 5095-5099.
-
(1999)
J. Med. Chem.
, vol.42
, Issue.25
, pp. 5095-5099
-
-
Bemis, G.W.1
Murcko, M.A.2
-
15
-
-
0038016108
-
-
Daylight Chemical Information Systems Inc. Web site: http:// www.daylight.com.
-
-
-
-
16
-
-
0038354184
-
-
NCI96 is a version supplied via Daylight Inc.
-
NCI96, National Cancer Institute Database. Web site: http:// www.nci.nih.gov/. NCI96 is a version supplied via Daylight Inc.
-
-
-
-
17
-
-
0037678156
-
-
DNP102, Derwent Dictionary of Natural Product. Web site: http://www.derwent.com/.
-
-
-
-
18
-
-
0038016115
-
-
WDI, Derwent World Drug Index. Web site: http:// www.derwent.com/worlddrugindex/index.html.
-
-
-
-
19
-
-
0038692601
-
-
note
-
Mechem02, Medchem database, Pomona College and BioByte Corp., Claremont, CA. Database distributed by Daylight.
-
-
-
-
20
-
-
0038016112
-
-
ACD014, MDL's Available Chemicals Directory. Web site: http:// www.mdli.com/products/acd.html.
-
-
-
-
21
-
-
0028380643
-
CAVEAT a program to facilitate the design of organic molecules
-
Lauri, G.; Bartlett, P. A. CAVEAT: a program to facilitate the design of organic molecules. J Comput.-Aided Mol. Des. 1994, 8 (1), 51-66.
-
(1994)
J Comput.-Aided Mol. Des.
, vol.8
, Issue.1
, pp. 51-66
-
-
Lauri, G.1
Bartlett, P.A.2
-
22
-
-
0029382598
-
Characterizing the geometric diversity of functional groups in chemical databases
-
Boyd, S. M.; Beverley, M.; Norskov, L.; Hubbard, R. E. Characterizing the geometric diversity of functional groups in chemical databases. J. Comput.-Aided Mol. Des. 1995, 9 (5), 417-424.
-
(1995)
J. Comput.-Aided Mol. Des.
, vol.9
, Issue.5
, pp. 417-424
-
-
Boyd, S.M.1
Beverley, M.2
Norskov, L.3
Hubbard, R.E.4
-
23
-
-
0036991299
-
Scaffold searching: Automated identification of similar ring systems for the design of combinatorial libraries
-
Bohl, M.; Dunbar, J.; Gifford, E. M.; Heritage, T.; Wild, D. J.; Willett, P.; Wilton, D. J. Scaffold searching: Automated identification of similar ring systems for the design of combinatorial libraries. Quant. Struct.-Act. Relat. 2002, 21(6), 590-597.
-
(2002)
Quant. Struct.-Act. Relat.
, vol.21
, Issue.6
, pp. 590-597
-
-
Bohl, M.1
Dunbar, J.2
Gifford, E.M.3
Heritage, T.4
Wild, D.J.5
Willett, P.6
Wilton, D.J.7
-
24
-
-
0000327897
-
-
Academic Press: New York
-
Farmer, P. S., Ed. Arens Drug Design; Academic Press: New York, 1980; Vol. 10, pp 119-143.
-
(1980)
Arens Drug Design
, vol.10
, pp. 119-143
-
-
Farmer, P.S.1
-
25
-
-
0009485610
-
-
(Developed at University of Texas at Austin); Version 4.0.4, Tripos Associates Inc., St. Louis, MO 63144
-
Rusinko, A.; Skell, J. M.; Balducci, R.; McGarity, C. M.; Pearlman, R. S. CONCORD: a program for the rapid generation of high quality approximate 3D structures (developed at University of Texas at Austin); Version 4.0.4, Tripos Associates Inc., St. Louis, MO 63144.
-
CONCORD a Program for the Rapid Generation of High Quality Approximate 3D Structures
-
-
Rusinko, A.1
Skell, J.M.2
Balducci, R.3
McGarity, C.M.4
Pearlman, R.S.5
-
26
-
-
31444452744
-
Automatic generation of 3D atomic coordinates for organic molecules
-
Corina-Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic generation of 3D atomic coordinates for organic molecules. Tetrahedron Comput. Methodol. 1990, 3 (6c), 537-547.
-
(1990)
Tetrahedron Comput. Methodol.
, vol.3
, Issue.6 C
, pp. 537-547
-
-
Corina-Gasteiger, J.1
Rudolph, C.2
Sadowski, J.3
-
27
-
-
0026559370
-
Noncataleptogenic, centrally acting dopamine D-2 and serotonin 5-HT2 antagonists within a series of 3-substituted 1-(4-fluorophenyl)-1H-indoles
-
Perregaard, J.; Arnt, J.; Boegesoe, K. P.; Hyttel, J.; Sanchez, C. Noncataleptogenic, centrally acting dopamine D-2 and serotonin 5-HT2 antagonists within a series of 3-substituted 1-(4-fluorophenyl)-1H-indoles. J. Med. Chem. 1992, 35 (6), 1092-1101.
-
(1992)
J. Med. Chem.
, vol.35
, Issue.6
, pp. 1092-1101
-
-
Perregaard, J.1
Arnt, J.2
Boegesoe, K.P.3
Hyttel, J.4
Sanchez, C.5
-
28
-
-
0027048481
-
Selective, centrally acting serotonin 5-HT2 antagonists. 2. Substituted 3-(4-fluorophenyl)-1H-indoles
-
Andersen, K.; Perregaard, J.; Arn, J.; Nielsen, J. B.; Begtrup, M. Selective, centrally acting serotonin 5-HT2 antagonists. 2. Substituted 3-(4-fluorophenyl)-1H-indoles. J. Med. Chem. 1992, 35 (26), 4823-4831.
-
(1992)
J. Med. Chem.
, vol.35
, Issue.26
, pp. 4823-4831
-
-
Andersen, K.1
Perregaard, J.2
Arn, J.3
Nielsen, J.B.4
Begtrup, M.5
-
29
-
-
0032558533
-
N-Carbamoyl analogs of Zafirlukast: Potent receptor antagonists of leukotriene D4
-
Brown, M. F.; Marfat, A.; Antognoli, G.; Chambers, R. J.; Cheng, J. B.; Damon, D. B.; Liston, T. E.; McGlynn, M. A.; O'Sullivan, S. P.; Owens, B. S.; Pillar, J. S.; Shirley, J. T.; Watson, J. W. N-Carbamoyl analogs of Zafirlukast: potent receptor antagonists of leukotriene D4. Bioorg. Med. Chem. Lett. 1998, 8 (18), 2451-2456.
-
(1998)
Bioorg. Med. Chem. Lett.
, vol.8
, Issue.18
, pp. 2451-2456
-
-
Brown, M.F.1
Marfat, A.2
Antognoli, G.3
Chambers, R.J.4
Cheng, J.B.5
Damon, D.B.6
Liston, T.E.7
McGlynn, M.A.8
O'Sullivan, S.P.9
Owens, B.S.10
Pillar, J.S.11
Shirley, J.T.12
Watson, J.W.13
-
30
-
-
0038354178
-
-
Preparation of bicyclic carbamates as LTD4 antagonists. U.S. Patent 5,439,929, 1995 (A 19,950,808; CAN 124:55946; AN 1995:793003 CAPLUS)
-
Brown, M. F. Preparation of bicyclic carbamates as LTD4 antagonists. U.S. Patent 5,439,929, 1995 (A 19,950,808; CAN 124:55946; AN 1995:793003 CAPLUS).
-
-
-
Brown, M.F.1
-
31
-
-
0032488450
-
1. Endothelin antagonists: Search for surrogates of methylene-dioxyphenyl by means of a Kohonen neural network
-
Anzali, S.; Mederski, W. W. K. R.; Osswald, M.; Dorsch, D. 1. Endothelin antagonists: search for surrogates of methylene-dioxyphenyl by means of a Kohonen neural network. Bioorg. Med. Chem. Lett. 1998, 8 (1), 11-16.
-
(1998)
Bioorg. Med. Chem. Lett.
, vol.8
, Issue.1
, pp. 11-16
-
-
Anzali, S.1
Mederski, W.W.K.R.2
Osswald, M.3
Dorsch, D.4
-
32
-
-
84986468488
-
The application of molecular similarity calculations
-
ASP 3.2 User Guide, 1997, Oxford Molecular Group (now Accelrys Inc.), Oxford, England
-
ASP 3.2 User Guide, 1997, Oxford Molecular Group (now Accelrys Inc.), Oxford, England. See references contained therein. For example, see the following. Burt, C.; Richards, W. G.; Huxley, P. The Application of Molecular Similarity Calculations. J. Comput. Chem. 1990, 11, 1139-1146.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 1139-1146
-
-
Burt, C.1
Richards, W.G.2
Huxley, P.3
-
33
-
-
0038692597
-
-
TSAR, a QSAR product from Accelrys Inc. Web site: http://www.accelrys.com/.
-
-
-
|