-
1
-
-
79955868077
-
Managing Outsourcing
-
Ainsworth, S. Managing Outsourcing Chem. Eng. News 2011, 89, 48-51
-
(2011)
Chem. Eng. News
, vol.89
, pp. 48-51
-
-
Ainsworth, S.1
-
2
-
-
0039394862
-
Automorphism and equivalence classes
-
Figueras, J. Automorphism and equivalence classes J. Chem. Inf. Comput. Sci. 1992, 32, 153-157
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 153-157
-
-
Figueras, J.1
-
3
-
-
0027571488
-
Graph automorphism perception algorithms in computer-enhanced structure elucidation
-
Razinger, M.; Balasubramanian, K.; Munk, M. E. Graph automorphism perception algorithms in computer-enhanced structure elucidation J. Chem. Inf. Comput. Sci. 1993, 33, 197-201
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 197-201
-
-
Razinger, M.1
Balasubramanian, K.2
Munk, M.E.3
-
4
-
-
0002690545
-
Isomorphism, automorphism partitioning, and canonical labeling Can Be solved in polynomial-time for molecular graphs
-
Faulon, J.-L. Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs J. Chem. Inf. Comput. Sci. 1998, 38, 432-444 (Pubitemid 128594456)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.3
, pp. 432-444
-
-
Faulon, J.-L.1
-
5
-
-
0000293407
-
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service
-
Morgan, H. L. The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service J. Chem. Doc. 1965, 5, 107-113
-
(1965)
J. Chem. Doc.
, vol.5
, pp. 107-113
-
-
Morgan, H.L.1
-
6
-
-
0000656724
-
Stereochemically unique naming algorithm
-
Wipke, W. T.; Dyott, T. M. Stereochemically unique naming algorithm J. Chem. Soc. 1974, 96, 4834-4842
-
(1974)
J. Chem. Soc.
, vol.96
, pp. 4834-4842
-
-
Wipke, W.T.1
Dyott, T.M.2
-
7
-
-
0024664539
-
SMILES. 2. Algorithm for generation of unique SMILES notation
-
Weininger, D.; Weininger, A.; Weininger, J. L. SMILES. 2. Algorithm for generation of unique SMILES notation J. Chem. Inf. Comput. Sci. 1989, 29, 97-101
-
(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 97-101
-
-
Weininger, D.1
Weininger, A.2
Weininger, J.L.3
-
8
-
-
27744585251
-
-
An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier. In Proceedings of the 2003 International Chemical Information Conference, Nimes, France, October 19-22, 2003; Collier, H. Infonortics: Malmesbury, U.K.
-
Stein, S. E.; Heller, S. R.; Tchekhovskoi, D. An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier. In Proceedings of the 2003 International Chemical Information Conference, Nimes, France, October 19-22, 2003; Collier, H., Ed.; Infonortics: Malmesbury, U.K., 2003; pp 131-143.
-
(2003)
, pp. 131-143
-
-
Stein, S.E.1
Heller, S.R.2
Tchekhovskoi, D.3
-
9
-
-
0017931406
-
Hash functions for rapid storage and retrieval of chemical structures
-
Wipke, W. T.; Krishnan, S.; Ouchi, G. I. Hash Functions for Rapid Storage and Retrieval of Chemical Structures J. Chem. Inf. Comput. Sci. 1978, 18, 32-37 (Pubitemid 8580568)
-
(1978)
Journal of Chemical Information and Computer Sciences
, vol.18
, Issue.1
, pp. 32-37
-
-
Wipke, W.T.1
Krishnan, S.2
Ouchi, G.I.3
-
10
-
-
84880323476
-
-
IUPAC: Research Triangle Park, NC; (accessed October 19, 2011).
-
IUPAC Gold Book - Tautomerism; IUPAC: Research Triangle Park, NC; http://goldbook.iupac.org/T06252.html (accessed October 19, 2011).
-
IUPAC Gold Book - Tautomerism
-
-
-
11
-
-
76249106208
-
Let's not forget tautomers
-
Martin, Y. C. Let's not forget tautomers J. Comput.-Aided Mol. Des. 2009, 23, 693-704
-
(2009)
J. Comput.-Aided Mol. Des.
, vol.23
, pp. 693-704
-
-
Martin, Y.C.1
-
12
-
-
84863179261
-
-
IUPAC: Research Triangle Park, NC; (accessed October 19, 2011).
-
IUPAC Gold Book - Stereoisomerism; IUPAC: Research Triangle Park, NC; http://goldbook.iupac.org/S05983.html (accessed October 19, 2011).
-
IUPAC Gold Book - Stereoisomerism
-
-
-
14
-
-
0043251137
-
Pseudochirality
-
Nourse, J. G. Pseudochirality J. Am. Chem. Soc. 1975, 97, 4594-4601
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 4594-4601
-
-
Nourse, J.G.1
-
15
-
-
84863179291
-
-
IUPAC: Research Triangle Park, NC; (accessed October 19, 2011).
-
IUPAC Gold Book - pseudo-asymmetric carbon atom; IUPAC: Research Triangle Park, NC; http://goldbook.iupac.org/P04921.html (accessed October 19, 2011).
-
IUPAC Gold Book - Pseudo-asymmetric Carbon Atom
-
-
-
16
-
-
45849153510
-
Pseudoasymmetry: A final twist?
-
DOI 10.1002/chir.20515
-
Chandrasekhar, S. Pseudoasymmetry: A final twist? Chirality 2008, 20, 771-774 (Pubitemid 351961765)
-
(2008)
Chirality
, vol.20
, Issue.6
, pp. 771-774
-
-
Chandrasekhar, S.1
-
17
-
-
0017456795
-
The Chemical Abstracts Service Chemical Registry System. III. Stereochemistry
-
Blackwood, J. E.; Elliott, P. M.; Stobaugh, R. E.; Watson, C. E. The Chemical Abstracts Service Chemical Registry System. III. Stereochemistry J. Chem. Inf. Comput. Sci. 1977, 17, 3-8
-
(1977)
J. Chem. Inf. Comput. Sci.
, vol.17
, pp. 3-8
-
-
Blackwood, J.E.1
Elliott, P.M.2
Stobaugh, R.E.3
Watson, C.E.4
-
18
-
-
0346946320
-
Chemical Abstracts Service Chemical Registry System. 13. Enhanced handling of stereochemistry
-
Blackwood, J. E.; Blower, P. E.; Layten, S. W.; Lillie, D. H.; Lipkus, A. H.; Peer, J. P.; Qian, C.; Staggenborg, L. M.; Watson, C. E. Chemical Abstracts Service Chemical Registry System. 13. Enhanced handling of stereochemistry J. Chem. Inf. Comput. Sci. 1991, 31, 204-212
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 204-212
-
-
Blackwood, J.E.1
Blower, P.E.2
Layten, S.W.3
Lillie, D.H.4
Lipkus, A.H.5
Peer, J.P.6
Qian, C.7
Staggenborg, L.M.8
Watson, C.E.9
-
19
-
-
70350235126
-
-
version 1.03 2010; IUPAC: Research Triangle Park, NC; (accessed October 19, 2011).
-
Stein, S.; Heller, S.; Tchekhovskoi, D. The IUPAC Chemical Identifier - Technical Manual, version 1.03 2010; IUPAC: Research Triangle Park, NC; http://www.iupac.org/inchi/download/version1.03/INCHI-1-DOC.zip (accessed October 19, 2011).
-
The IUPAC Chemical Identifier - Technical Manual
-
-
Stein, S.1
Heller, S.2
Tchekhovskoi, D.3
-
20
-
-
84872841304
-
-
IUPAC: Research Triangle Park, NC; (accessed October 19, 2011).
-
The IUPAC International Chemical Identifier (InChI); IUPAC: Research Triangle Park, NC; http://www.iupac.org/inchi/ (accessed October 19, 2011).
-
The IUPAC International Chemical Identifier (InChI)
-
-
-
21
-
-
84872442585
-
-
(July 2010); Acclerys: San Diego, CA; (accessed October 19, 2011).
-
CTFile formats (July 2010); Acclerys: San Diego, CA; https://community. accelrys.com/servlet/JiveServlet/download/3451-1-5658/ctfile.pdf (accessed October 19, 2011).
-
CTFile Formats
-
-
-
22
-
-
0023965741
-
Smiles, a chemical language and information system. 1. Introduction to methodology and encoding rules
-
Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules J. Chem. Inf. Comput. Sci. 1988, 28, 31-36 (Pubitemid 18574254)
-
(1988)
Journal of Chemical Information and Computer Sciences
, vol.28
, Issue.1
, pp. 31-36
-
-
Weininger David1
-
23
-
-
0346992294
-
Tautomerism in Computer-Aided Drug Design
-
DOI 10.1081/RRS-120026975
-
Pospisil, P.; Ballmer, P.; Scapozza, L.; Folkers, G. Tautomerism in Computer-Aided Drug Design J. Rec. Sig. Trans. 2003, 23, 361-371 (Pubitemid 38018401)
-
(2003)
Journal of Receptors and Signal Transduction
, vol.23
, Issue.4
, pp. 361-371
-
-
Pospisil, P.1
Ballmer, P.2
Scapozza, L.3
Folkers, G.4
-
24
-
-
33845779764
-
The impact of tautomer forms on pharmacophore-based virtual screening
-
DOI 10.1021/ci060109b
-
Oellien, F.; Cramer, J.; Beyer, C.; Ihlenfeldt, W.-D.; Selzer, P. M. The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening J. Chem. Inf. Model. 2006, 46, 2342-2354 (Pubitemid 46008109)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.6
, pp. 2342-2354
-
-
Oellien, F.1
Cramer, J.2
Beyer, C.3
Ihlenfeldt, W.-D.4
Selzer, P.M.5
-
25
-
-
61949390938
-
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
-
Milletti, F.; Storchi, L.; Sforna, G.; Cross, S.; Cruciani, G. Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases 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
-
26
-
-
77955711198
-
Tautomerism in chemical information management systems
-
Warr, W. A. Tautomerism in chemical information management systems J. Comput.-Aided Mol. Des. 2010, 24, 497-520
-
(2010)
J. Comput.-Aided Mol. Des.
, vol.24
, pp. 497-520
-
-
Warr, W.A.1
-
29
-
-
84863179295
-
-
ChemAxon Kft. Budapest, Hungary; (accessed October 19, 2011).
-
API and Calculator-plugin from; ChemAxon Kft.: Budapest, Hungary; http://www.chemaxon.com/products/calculator-plugins/tautomerization/ (accessed October 19, 2011).
-
API and Calculator-plugin from
-
-
-
30
-
-
84863138413
-
-
OpenEye, Inc. Santa Fe, NM; (accessed October 19, 2011).
-
API from OpenEye, Inc.; OpenEye, Inc.: Santa Fe, NM; http://www.eyesopen. com/products/applications/quacpac.html (accessed October 19, 2011).
-
API from OpenEye, Inc.
-
-
-
31
-
-
77955714084
-
So you think you understand tautomerism?
-
Sayle, R. A. So you think you understand tautomerism? J.Comput.-Aided Mol. Des. 2010, 24, 485-496
-
(2010)
J.Comput.-Aided Mol. Des.
, vol.24
, pp. 485-496
-
-
Sayle, R.A.1
-
32
-
-
84863179290
-
-
In Proceedings of EuroMug99, Cambridge, U.K. October 28-29, 1999; Daylight: Laguna Niguel, CA (accessed October 19, 2011).
-
Sayle, R.; Delany, J. Canonicalization and Enumeration of Tautomers. In Proceedings of EuroMug99, Cambridge, U.K., October 28-29, 1999; http://www.daylight.com/meetings/emug99/Delany/taut-html/index.htm; Daylight: Laguna Niguel, CA (accessed October 19, 2011).
-
Canonicalization and Enumeration of Tautomers
-
-
Sayle, R.1
Delany, J.2
-
33
-
-
84863180657
-
-
version 1.3.1 2008; OpenEye: Santa Fe, NM; (accessed October 19, 2011).
-
QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization, version 1.3.1 2008; OpenEye: Santa Fe, NM; http://www.eyesopen.com/docs/html/ quacpac/index.html (accessed October 19, 2011).
-
QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization
-
-
-
34
-
-
0004117251
-
-
V4.9 (2/1/2008); Daylight: Laguna Niguel, CA; (accessed October 19, 2011).
-
Daylight Theory Manual, V4.9 (2/1/2008); Daylight: Laguna Niguel, CA; http://www.daylight.com/dayhtml/doc/theory/theory.smirks.html (accessed October 19, 2011).
-
Daylight Theory Manual
-
-
-
35
-
-
84863179293
-
-
On Sulfoxides the lone pair is treated as a neighbor atom.
-
On Sulfoxides the lone pair is treated as a neighbor atom.
-
-
-
-
36
-
-
3042689621
-
Fragment-based drug discovery
-
DOI 10.1021/jm040031v
-
Erlanson, D. A.; McDowell, R. S.; O'Brien, T. Fragment-Based Drug Discovery J. Med. Chem. 2004, 47, 3463-3482 (Pubitemid 38822007)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.14
, pp. 3463-3482
-
-
Erlanson, D.A.1
McDowell, R.S.2
O'Brien, T.3
-
37
-
-
79952083884
-
Revealing Atropisomer Axial Chirality in Drug Discovery
-
LaPlante, S. R.; Edwards, P. J.; Fader, L. D.; Jakalian, A.; Hucke, O. Revealing Atropisomer Axial Chirality in Drug Discovery ChemMedChem 2011, 6, 505-513
-
(2011)
ChemMedChem
, vol.6
, pp. 505-513
-
-
Laplante, S.R.1
Edwards, P.J.2
Fader, L.D.3
Jakalian, A.4
Hucke, O.5
-
38
-
-
80054926542
-
Assessing Atropisomer Axial Chirality in Drug Discovery and Development
-
LaPlante, S. R.; D. Fader, L.; Fandrick, K. R.; Fandrick, D. R.; Hucke, O.; Kemper, R.; Miller, S. P. F.; Edwards, P. J. Assessing Atropisomer Axial Chirality in Drug Discovery and Development J. Med. Chem. 2011, 54, 7005-7022
-
(2011)
J. Med. Chem.
, vol.54
, pp. 7005-7022
-
-
Laplante, S.R.1
Fader L, D.2
Fandrick, K.R.3
Fandrick, D.R.4
Hucke, O.5
Kemper, R.6
Miller, S.P.F.7
Edwards, P.J.8
|