-
1
-
-
10244231694
-
-
in (Ed: Th. Engel), Wiley-VCH, Weinheim, ch
-
J. Gasteiger, in Chemoinformatics (Ed:, Th. Engel,), Wiley-VCH, Weinheim, 2003, ch. 1, pp. 291-318.
-
(2003)
Chemoinformatics
, pp. 291-318
-
-
Gasteiger, J.1
-
4
-
-
73349107775
-
-
T. Kalliokoski, H. S. Salo, M. Lahtela-Kakkonen, A. Poso, J. Chem. Inf. Model. 2009, 49, 2742-2748.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2742-2748
-
-
Kalliokoski, T.1
Salo, H.S.2
Lahtela-Kakkonen, M.3
Poso, A.4
-
5
-
-
77955714288
-
-
M. Sitzmann, W. D. Ihlenfeldt, M. Nicklaus, J. Comput. Aided Mol. Des. 2010, 24, 521-551.
-
(2010)
J. Comput. Aided Mol. Des.
, vol.24
, pp. 521-551
-
-
Sitzmann, M.1
Ihlenfeldt, W.D.2
Nicklaus, M.3
-
7
-
-
61949390938
-
-
F. Milletti, L. Storchi, G. Sforna, S. Cross, G. Cruciani, J. Chem. Inf. Model. 2009, 49, 68-75.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 68-75
-
-
Milletti, F.1
Storchi, L.2
Sforna, G.3
Cross, S.4
Cruciani, G.5
-
8
-
-
0346992294
-
-
P. Pospisil, P. Ballmer, L. Scapozza, G. Folkers, J. Recept Signal Transduct. Res. 2003, 23(4), 361-371.
-
(2003)
J. Recept Signal Transduct. Res.
, vol.234
, pp. 361-371
-
-
Pospisil, P.1
Ballmer, P.2
Scapozza, L.3
Folkers, G.4
-
11
-
-
0035907237
-
-
H. Brandstetter, F. Grams, D. Glitz, A. Lang, R. Huber, W. Bode, H-W Krell, R. Engh, J. Biol. Chem. 2001, 276, 17405-17412.
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 17405-17412
-
-
Brandstetter, H.1
Grams, F.2
Glitz, D.3
Lang, A.4
Huber, R.5
Bode, W.6
Krell, H.-W.7
Engh, R.8
-
12
-
-
0032053455
-
-
X. Yan, Ph. Day, Th. Hollis, A. Monzingo, E. Schelp, J. Robertus, G. W.A. Milne, Sh. Wang, Proteins 1998, 31, 33-41.
-
(1998)
Proteins
, vol.31
, pp. 33-41
-
-
Yan, X.1
Day, Ph.2
Hollis, Th.3
Monzingo, A.4
Schelp, E.5
Robertus, J.6
Milne, G.W.A.7
Wang, Sh.8
-
13
-
-
33845779764
-
-
F. Oellien, J. Cramer, C. Beyer, W-D. Ihlenfeld, P. Selzer, J. Chem. Inf. Model. 2006, 46, 2342-2354.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 2342-2354
-
-
Oellien, F.1
Cramer, J.2
Beyer, C.3
Ihlenfeld, W.-D.4
Selzer, P.5
-
14
-
-
0037835584
-
-
S. Trepalin, A. Skorenko, K. Balakin, A. Nasonov, S. Lang, A. Ivashchenko, N. Savchuk, J. Chem. Inf. Comput. Sci. 2003, 43(3), 852-860.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.433
, pp. 852-860
-
-
Trepalin, S.1
Skorenko, A.2
Balakin, K.3
Nasonov, A.4
Lang, S.5
Ivashchenko, A.6
Savchuk, N.7
-
16
-
-
85161735651
-
-
Tautomer generation. pKa based dominance conditions for generating dominant tautomers accessed Oct. 2012
-
Tautomer generation. pKa based dominance conditions for generating dominant tautomers, http://www.chemaxon.com/conf/Tautomer-generation-A4.pdf, accessed Oct. 2012.
-
-
-
-
17
-
-
85161793731
-
-
v. 12.0, Advanced Chemistry Developement Kit, Inc.
-
ACD/ChemSketch Reference Manual, v. 12.0, Advanced Chemistry Developement Kit, Inc., 1997-2010.
-
(1997)
ACD/ChemSketch Reference Manual
-
-
-
19
-
-
85161779472
-
-
accessed Oct. 2012
-
http://archemcalc.com/sparc/test/, accessed Oct. 2012.
-
-
-
-
20
-
-
85161781299
-
-
tripod.nih.dov, accessed Oct. 2012
-
tripod.nih.dov, accessed Oct. 2012.
-
-
-
-
21
-
-
0037361967
-
-
C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann, E. Willighagen, J. Chem. Inf. Comput. Sci. 2003, 43, 493-500.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
22
-
-
85161760569
-
-
http://www.iupac.org/home/publications/e-resources/inchi.html.
-
-
-
-
23
-
-
85161769994
-
-
Schrödinger Press, München, ch. 6
-
LigPrep 2.3 User Manual, Schrödinger Press, München, 2009, ch. 6.
-
(2009)
LigPrep 2.3 User Manual
-
-
-
24
-
-
85161779138
-
-
accessed October 2012
-
http://www.eyesopen.com/quacpac, accessed October 2012.
-
-
-
-
25
-
-
85161752916
-
-
accessed Oct. 2012
-
ftp://ftp.molsoft.com/man/latest-manual-pdf/icm-chemist-pro-gui.pdf, accessed Oct. 2012.
-
-
-
-
27
-
-
0001708959
-
-
A. Dalby, J. Nourse, W. Hounshell, A. Gushurst, D. Grier, B. Leland, J. Laufer, J. Chem. Inf. Sci. 1992, 32(3), 244-255.
-
(1992)
J. Chem. Inf. Sci.
, vol.323
, pp. 244-255
-
-
Dalby, A.1
Nourse, J.2
Hounshell, W.3
Gushurst, A.4
Grier, D.5
Leland, B.6
Laufer, J.7
-
29
-
-
78049428484
-
-
T. Thalheim, A. Vollmer, R-U Ebert, R. Kühne, G. Schüürmann, J. Chem. Inf. Model. 2010, 50, 1223-1232.
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1223-1232
-
-
Thalheim, T.1
Vollmer, A.2
Ebert, R.-U.3
Kühne, R.4
Schüürmann, G.5
-
30
-
-
79958833060
-
-
in (Ed: M. Cronin), Royal Society of Chemistry, London
-
N. Jeliazkova, J. Jaworska, A. P. Worth, in In Silico Toxicology: Principles and Applications (Issues in Toxicology) (Ed:, M. Cronin,), Royal Society of Chemistry, London, 2010, pp. 408-443.
-
(2010)
In Silico Toxicology: Principles and Applications (Issues in Toxicology)
, pp. 408-443
-
-
Jeliazkova, N.1
Jaworska, J.2
Worth, A.P.3
-
31
-
-
85161748797
-
-
accessed 25 Oct 2012
-
http://ambit.sourceforge.net, accessed 25 Oct 2012.
-
-
-
-
38
-
-
0003584577
-
-
(Eds: S. J. Russel, P. Norvig), Prentice-Hall, Upper Saddle River, NJ, ch.
-
Artificial Intelligence, a Modern Approach (Eds:, S. J. Russel, P. Norvig,), Prentice-Hall, Upper Saddle River, NJ 1996, ch. 3.
-
(1996)
Artificial Intelligence, A Modern Approach
-
-
-
39
-
-
0032903829
-
-
H. Duarte, S. Carvalho, E. Paniago, A. Simas, J. Pharm. Sci. 1999, 88(1), 111-120.
-
(1999)
J. Pharm. Sci.
, vol.881
, pp. 111-120
-
-
Duarte, H.1
Carvalho, S.2
Paniago, E.3
Simas, A.4
-
43
-
-
85161734350
-
-
NCI database, accessed 29 Oct. 2012
-
NCI database; http://cactus.nci.nih.gov/download/nci/, accessed 29 Oct. 2012.
-
-
-
-
44
-
-
84871082124
-
-
Marvin 5.10.2 Marvin was used for tautomer enumeration
-
Marvin 5.10.2, ChemAxon, 2012; https://www.chemaxon.com (Marvin was used for tautomer enumeration).
-
(2012)
ChemAxon
-
-
-
45
-
-
85161728714
-
-
MN.TAUTOMER - Enumeration of Tautomers, Molecular Networks GmbH, Erlangen accessed March 2012
-
MN.TAUTOMER-Enumeration of Tautomers, Molecular Networks GmbH, Erlangen; http://www.molecular-networks.com/node/89, accessed March 2012.
-
-
-
-
46
-
-
84879800429
-
-
Version 12.01, Advance Chemistry Development, Inc., Toronto, On, Canada
-
ACD/ChemSketch, Version 12.01, Advance Chemistry Development, Inc., Toronto, On, Canada, 2010; www.acdlabs.com.
-
(2010)
ACD/ChemSketch
-
-
-
47
-
-
0028336046
-
-
W. D. Ihlenfeldt, Y. Takahashi, H. Abe, S. Sasaki, J. Chem. Inf. Comp. Sci. 1994, 34, 109-116.
-
(1994)
J. Chem. Inf. Comp. Sci.
, vol.34
, pp. 109-116
-
-
Ihlenfeldt, W.D.1
Takahashi, Y.2
Abe, H.3
Sasaki, S.4
-
48
-
-
77954564739
-
Canonicalization and Enumeration of Tautomers
-
Cambridge (UK), 28-29 Oct.
-
R. Sayle, J. Delany, "Canonicalization and Enumeration of Tautomers", presented at EuroMUG99, Cambridge (UK), 28-29 Oct. 1999 (http://www.daylight.com/meetings/emug99/.
-
(1999)
Presented at EuroMUG99
-
-
Sayle, R.1
Delany, J.2
-
49
-
-
85161734889
-
-
Delany/taut-html/sld030.htm - accessed 29 Oct 2012
-
Delany/taut-html/sld030.htm-accessed 29 Oct 2012).
-
-
-
|