-
1
-
-
36749039121
-
-
S. F. Donovan in ACS Symposium Series, 948, 'Synthesis and Chemistry of Agrochemicals VIT, American Chemical Society, 2007, pp.7-22.
-
S. F. Donovan in ACS Symposium Series, 948, 'Synthesis and Chemistry of Agrochemicals VIT, American Chemical Society, 2007, pp.7-22.
-
-
-
-
2
-
-
27144554238
-
-
K. Tietjen, M. Drewes, K. Stenzel, Combinatorial Chemistry and High-Throughput Screening 2000, 8, 589.
-
(2000)
Combinatorial Chemistry and High-Throughput Screening
, vol.8
, pp. 589
-
-
Tietjen, K.1
Drewes, M.2
Stenzel, K.3
-
3
-
-
4444355871
-
-
a) H. Boehm, D. Banner, S. Bendels, M. Kansy, B. Kuhn, K. Mueller, U. Obst-Sander, M. Stahl, Chem. Bio. Chem. 2004, 5, 637;
-
(2004)
Chem. Bio. Chem
, vol.5
, pp. 637
-
-
Boehm, H.1
Banner, D.2
Bendels, S.3
Kansy, M.4
Kuhn, B.5
Mueller, K.6
Obst-Sander, U.7
Stahl, M.8
-
5
-
-
0031821220
-
-
a) N. H. Oberlies, L. L. Rogers, J. M. Martin, J. L. McLaughlin, J. Nat. Prod. 1998, 61, 781;
-
(1998)
J. Nat. Prod
, vol.61
, pp. 781
-
-
Oberlies, N.H.1
Rogers, L.L.2
Martin, J.M.3
McLaughlin, J.L.4
-
6
-
-
0027944362
-
-
b) H. Y. Li, S. Matsunaga, N. Fusetani, J. Nat. Prod. 1994, 57, 1464;
-
(1994)
J. Nat. Prod
, vol.57
, pp. 1464
-
-
Li, H.Y.1
Matsunaga, S.2
Fusetani, N.3
-
9
-
-
4644311740
-
Major Synthetic Routes for Modern Herbicide Classes and Agrochemical Characteristics
-
Eds. P. Boeger, K. Wakabayashi, K. Hirai, Springer-Verlag, Berlin, Germany
-
a) K. Hirai, A. Uchida, R. Ohno, 'Major Synthetic Routes for Modern Herbicide Classes and Agrochemical Characteristics', in 'Herbicide Classes in Development', Eds. P. Boeger, K. Wakabayashi, K. Hirai, Springer-Verlag, Berlin, Germany, 2002, pp.179-289;
-
(2002)
Herbicide Classes in Development
, pp. 179-289
-
-
Hirai, K.1
Uchida, A.2
Ohno, R.3
-
10
-
-
85071476765
-
-
b) F. Cederbaum, A. De Mesmaeker, A. Jeanguenat, H-J. Kempf, C. Lamberth, A. Schnyder, M. Zeller, R. Zeun, Chimia 2003, 57, 680;
-
(2003)
Chimia
, vol.57
, pp. 680
-
-
Cederbaum, F.1
De Mesmaeker, A.2
Jeanguenat, A.3
Kempf, H.-J.4
Lamberth, C.5
Schnyder, A.6
Zeller, M.7
Zeun, R.8
-
11
-
-
35748932413
-
-
c) G. W. Craig, M. Eberle, B. Irminger, A. Schückenböhmer, Y. Laime, P. Müller, Heterocycles 2007, 71, 1967.
-
(2007)
Heterocycles
, vol.71
, pp. 1967
-
-
Craig, G.W.1
Eberle, M.2
Irminger, B.3
Schückenböhmer, A.4
Laime, Y.5
Müller, P.6
-
12
-
-
40849123009
-
-
CombiChem Inc, Molecular Design Group, Palo Alto, USA;
-
a) CombiChem Inc., Molecular Design Group, 1804 Embarcadero Road, Suite 201, Palo Alto, 94303, USA;
-
(1804)
Embarcadero Road, Suite 201
, pp. 94303
-
-
-
13
-
-
40849131963
-
-
A molecular 'signature' was created for each molecule by generating a full conformational model using CONAN,[11] and then mapping the presence or absence of all 2, 3, and 4-point pharmacophores that are present in a molecule's conformers into a single bit string. Thus, each bit in this string corresponds to a particular pharmacophore that the molecule is able to present to a receptor (bit, 1) or not (bit, 0, Flexible, feature-rich molecules may be able to present thousands of different pharmacophores. To select the subset of all pharmacophore hypotheses potentially associated with herbicidal activity, the signatures of all compounds (active and inactive) were systematically analyzed in the context of their associated activity data. The hypotheses were then ranked based on their ability to discriminate between actives and inactives across the entire data set. The ranking criterion used was 'information content, 12] a function of both the active and inactive c
-
[14] For each template library design, monomer analogs of active compounds were forced into the design to address specific SAR questions. A second set of monomers were computational selected using informative design from a subset of monomers prevalent in model-matching virtual library compounds. Additional monomers were computationally selected to further explore the chemical space of each template. The result of this design method is a selection of molecules whose combination of on-bits (accessible pharmacophores) and off-bits (inaccessible pharmacophores) in their molecular signatures systematically investigates the pharmacophore hypotheses combined with compounds selected to address specific SAR questions.
-
-
-
-
14
-
-
0034644135
-
-
E. K. Bradley, P. Beroza, J. E. Penzotti, P. D. J. Grootenhuis, D. C. Spellmeyer, J. L. Miller, J. Med. Chem. 2000, 43, 2770.
-
(2000)
J. Med. Chem
, vol.43
, pp. 2770
-
-
Bradley, E.K.1
Beroza, P.2
Penzotti, J.E.3
Grootenhuis, P.D.J.4
Spellmeyer, D.C.5
Miller, J.L.6
-
15
-
-
2342557320
-
-
V. Molteni, J. Penzotti, D. M. Wilson, A. P. Termin, L. Mao, C. M. Crane, F. Hassman, T. Wang, H. Wong, K. J. Miller, S. Grossman, P. D. J. Grootenhuis, J. Med. Chem. 2004, 47, 2426.
-
(2004)
J. Med. Chem
, vol.47
, pp. 2426
-
-
Molteni, V.1
Penzotti, J.2
Wilson, D.M.3
Termin, A.P.4
Mao, L.5
Crane, C.M.6
Hassman, F.7
Wang, T.8
Wong, H.9
Miller, K.J.10
Grossman, S.11
Grootenhuis, P.D.J.12
-
16
-
-
0037171818
-
-
J. E. Penzotti, M. L. Lamb, E. Evensen, P. D. J. Grootenhuis, J. Med. Chem. 2002, 45, 1737.
-
(2002)
J. Med. Chem
, vol.45
, pp. 1737
-
-
Penzotti, J.E.1
Lamb, M.L.2
Evensen, E.3
Grootenhuis, P.D.J.4
-
17
-
-
0037439857
-
-
A. Smellie, R. Stanton, R. Henne, S. Teig, J. Comput. Chem. 2003, 24, 10.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 10
-
-
Smellie, A.1
Stanton, R.2
Henne, R.3
Teig, S.4
-
18
-
-
0345117302
-
-
J. K. Lanctot, S. Putta, C. Lemmen, J. Greene, J. Chem. Inf. Comput. Sci. 2003, 43, 2163.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 2163
-
-
Lanctot, J.K.1
Putta, S.2
Lemmen, C.3
Greene, J.4
-
19
-
-
0034351493
-
-
P. Beroza, E. K. Bradley, J. E. Eksterowicz, R. Feinstein, J. Greene, P. D. J. Grootenhuis, R. M. Henne, J. Mount, W. A. Shirley, A. Smellie, R. V. Stanton, D. C. Spellmeyer, J. Mol. Graph. Model. 2000, 18, 335.
-
(2000)
J. Mol. Graph. Model
, vol.18
, pp. 335
-
-
Beroza, P.1
Bradley, E.K.2
Eksterowicz, J.E.3
Feinstein, R.4
Greene, J.5
Grootenhuis, P.D.J.6
Henne, R.M.7
Mount, J.8
Shirley, W.A.9
Smellie, A.10
Stanton, R.V.11
Spellmeyer, D.C.12
-
20
-
-
0037208266
-
-
J. L. Miller, E. K. Bradley, S. L. Teig, J. Chem. Inf. Comput. Sci. 2003, 43, 47.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 47
-
-
Miller, J.L.1
Bradley, E.K.2
Teig, S.L.3
-
21
-
-
0141792684
-
-
E. K. Bradley, J. L. Miller, E. Saiah, P. D. J. Grootenhuis, J. Med. Chem. 2003, 46, 4360.
-
(2003)
J. Med. Chem
, vol.46
, pp. 4360
-
-
Bradley, E.K.1
Miller, J.L.2
Saiah, E.3
Grootenhuis, P.D.J.4
-
22
-
-
40849145167
-
WO Patent Publication
-
No. WO2001055066
-
a) G. W. Craig, M. Eberle, M. Zeller, S. S. Bondy, D. D. Comer, S. Cheng, J. E. Penzotti, P. D. J. Grootenhuis, J. Ehrler, WO Patent Publication No. WO2001055066, 2001;
-
(2001)
-
-
Craig, G.W.1
Eberle, M.2
Zeller, M.3
Bondy, S.S.4
Comer, D.D.5
Cheng, S.6
Penzotti, J.E.7
Grootenhuis, P.D.J.8
Ehrler, J.9
-
23
-
-
40849145166
-
WO Patent Publication
-
No. WO2003013247
-
b) J. Schaetzer, M. Eberle, J. Wenger, S. Berteina-Raboin, K. Nebel, A. Stoller, R. G. Hall, S. S. Bondy, D. D. Comer, J. E. Penzotti, P. D. J. Grootenhuis, WO Patent Publication No. WO2003013247, 2003.
-
(2003)
-
-
Schaetzer, J.1
Eberle, M.2
Wenger, J.3
Berteina-Raboin, S.4
Nebel, K.5
Stoller, A.6
Hall, R.G.7
Bondy, S.S.8
Comer, D.D.9
Penzotti, J.E.10
Grootenhuis, P.D.J.11
-
24
-
-
9644285669
-
-
a) K. Sonogashira, Y. Tohda, N. Hagihara, Tetrahedron Lett. 1975, 16, 4467;
-
(1975)
Tetrahedron Lett
, vol.16
, pp. 4467
-
-
Sonogashira, K.1
Tohda, Y.2
Hagihara, N.3
-
25
-
-
40849140027
-
-
Eds. F. Diederich, P. J. Stang, Wiley-VCH, New York, Chap. 5
-
b) K. Sonogashira in 'Metal-Catalyzed Cross Coupling Reactions', Eds. F. Diederich, P. J. Stang, Wiley-VCH, New York, 1998, Chap. 5.
-
(1998)
Metal-Catalyzed Cross Coupling Reactions
-
-
Sonogashira, K.1
-
27
-
-
11844274689
-
-
M. Shimizu, T. Hiyama, Angew. Chem., Int. Ed. 2005, 44, 214.
-
(2005)
Angew. Chem., Int. Ed
, vol.44
, pp. 214
-
-
Shimizu, M.1
Hiyama, T.2
-
29
-
-
40849110027
-
EP Patent Publication
-
No. EP795550 Al, 1997
-
b) S. Sugai, H. Komai, N. Kudo, K. Sato, T. Honma, J. Kadotani, K. Koi, M. Ito, EP Patent Publication No. EP795550 Al, 1997.
-
-
-
Sugai, S.1
Komai, H.2
Kudo, N.3
Sato, K.4
Honma, T.5
Kadotani, J.6
Koi, K.7
Ito, M.8
-
30
-
-
0037031667
-
-
A. K. Chakraborti, L. Sharma, M. K. Nayak, J. Org. Chem. 2002, 67, 6406.
-
(2002)
J. Org. Chem
, vol.67
, pp. 6406
-
-
Chakraborti, A.K.1
Sharma, L.2
Nayak, M.K.3
-
34
-
-
0034729185
-
-
c) Z. Wang, S. Campagna, G. Xu, M. E. Pierce, J. M. Fortunak, P. N. Confalone, Tetrahedron Lett. 2000, 21, 4007.
-
(2000)
Tetrahedron Lett
, vol.21
, pp. 4007
-
-
Wang, Z.1
Campagna, S.2
Xu, G.3
Pierce, M.E.4
Fortunak, J.M.5
Confalone, P.N.6
-
35
-
-
33748797839
-
Molecular Variations Based on Isosteric Replacements
-
Ed. C. G. Wermuth, 2nd edition, Elsevier, London, UK
-
C. G. Wermuth, J. de la Fontaine, 'Molecular Variations Based on Isosteric Replacements', in 'Practice of Medicinal Chemistry', Ed. C. G. Wermuth, 2nd edition, Elsevier, London, UK, 2003, pp. 189-214.
-
(2003)
Practice of Medicinal Chemistry
, pp. 189-214
-
-
Wermuth, C.G.1
de la Fontaine, J.2
|