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1
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0022812770
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The NCI Drug Information System. 1. System Overview
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Milne, G. W. A.; Miller, J. A. The NCI Drug Information System. 1. System Overview. J. Chem. Inf. Comput. Sci. 1986, 26, 154-159.
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(1986)
J. Chem. Inf. Comput. Sci.
, vol.26
, pp. 154-159
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Milne, G.W.A.1
Miller, J.A.2
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2
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0022812772
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The NCI Drug Information System. 2. DIS Pre-Registry
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Milne, G. W. A.; Feldman, A.; Miller, J. A.; Daly, O. P.; Hammel, M. J. The NCI Drug Information System. 2. DIS Pre-Registry. J. Chem. Inf. Camput. Sci. 1986, 26, 159-168.
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, vol.26
, pp. 159-168
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Milne, G.W.A.1
Feldman, A.2
Miller, J.A.3
Daly, O.P.4
Hammel, M.J.5
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3
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0022812773
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The NCI Drug Information System. 3. The DIS Chemistry Module
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Milne, G. W. A.; Feldman, A.; Miller, J. A.; Daly, G. P. The NCI Drug Information System. 3. The DIS Chemistry Module. J. Chem. Inf. Comput. Sci. 1986, 26, 168-179.
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, vol.26
, pp. 168-179
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Milne, G.W.A.1
Feldman, A.2
Miller, J.A.3
Daly, G.P.4
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4
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0022812775
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The NCI Drug Information System. 4. Inventory and Shipping Modules
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Milne, G. W. A.; Miller, J. A.; Hoover, J. R. The NCI Drug Information System. 4. Inventory and Shipping Modules. J. Chem. Inf. Comput. Sci. 1986, 26, 179-185.
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, vol.26
, pp. 179-185
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Milne, G.W.A.1
Miller, J.A.2
Hoover, J.R.3
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5
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0022812771
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The NCI Drug Information System. 5. DIS Biology Module
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Zehnacker, M. T.; Brennan, R. H.; Milne, G. W. A.; Miller, J. A. The NCI Drug Information System. 5. DIS Biology Module. J. Chem. Inf. Comput. Sci. 1986, 26, 186-193.
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, vol.26
, pp. 186-193
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Zehnacker, M.T.1
Brennan, R.H.2
Milne, G.W.A.3
Miller, J.A.4
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6
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0022812774
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The NCI Drug Information System. 6. System Maintenance
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Zehnacker, M. T.; Brennan, R. H.; Milne, G. W. A.; Miller, J. A.; Hammel, M. J. The NCI Drug Information System. 6. System Maintenance, J. Chem. Inf. Comput. Sci. 1986, 26, 193-197.
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(1986)
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, vol.26
, pp. 193-197
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Zehnacker, M.T.1
Brennan, R.H.2
Milne, G.W.A.3
Miller, J.A.4
Hammel, M.J.5
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7
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0028501715
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National Cancer Institute Drug Information System 3D Database
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Milne, G. W. A.; Nicklaus, M. C.; Driscoll, J. S.; Wang, S.; Zaharevitz, D. National Cancer Institute Drug Information System 3D Database. J. Chem. Inf. Comput. Sci. 1994, 34, 1219-1224.
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Milne, G.W.A.1
Nicklaus, M.C.2
Driscoll, J.S.3
Wang, S.4
Zaharevitz, D.5
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8
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0348219108
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http://dtp.nci.nih.gov.
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9
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0346328345
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Typically, a 2-year waiting period after submittal is imposed even for "open" structures before they are made available to the public
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Typically, a 2-year waiting period after submittal is imposed even for "open" structures before they are made available to the public.
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10
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0346328352
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http://dtp.nci.nih.gov/docs/dtp_data,html.
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11
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0346958326
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http://cactus.nci.nih.gov.
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12
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0348219107
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http://dtp.nci.nih.gov/branches/dscb/repo_open,html. It should be noted that no quality testing whatsoever has been, and is, performed by NCI for any of the samples upon receiving them from their suppliers, which would be a near impossible, and prohibitively expensive, undertaking for a database of this size. Nor is any sample tested when it is shipped from the NCI repository. It is therefore advisable to conduct analyses of the samples as to purity, possible decomposition, etc, before their use in an assay.
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13
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0348219105
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http://www.cas.org/casdb.html.
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14
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0348219106
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http://www.infochem.de/viniti.htm.
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15
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0346958327
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http://www.Beilstein.com/products/xfire/.
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16
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0029382865
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Enhancing the Diversity of a Corporate Database Using Chemical Database Clustering and Analysis
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Shemetulskis, N. E.; Dunbar, J. B.; Dunbar, B. W.; Moreland, D. W.; Humblet, C. Enhancing the Diversity of a Corporate Database Using Chemical Database Clustering and Analysis. J. Comput.-Aided. Mol. Design 1995, 9, 407-416.
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, pp. 407-416
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Shemetulskis, N.E.1
Dunbar, J.B.2
Dunbar, B.W.3
Moreland, D.W.4
Humblet, C.5
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17
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0030191461
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Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
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Cummins, D. J.; Andrews, C. W.; Bentley, J. A.; Cory, M. Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds. J. Chem. Inf. Comput. Sci. 1996, 36, 750-763.
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, pp. 750-763
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Cummins, D.J.1
Andrews, C.W.2
Bentley, J.A.3
Cory, M.4
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18
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0031226661
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Database Diversity Assessment: New Ideas, Concepts, and Tools
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Nilakantan, R.; Bauman, N.; Haraki, K. S. Database Diversity Assessment: New Ideas, Concepts, and Tools. J. Comput.-Aided. Mol. Design 1997, 11 447-452.
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J. Comput.-Aided. Mol. Design
, vol.11
, pp. 447-452
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Nilakantan, R.1
Bauman, N.2
Haraki, K.S.3
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19
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0000892020
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Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors
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McGregor, M. J.; Pallai, P. V. Clustering of Large Databases of Compounds: Using the MDL "Keys" As Structural Descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
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, vol.37
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McGregor, M.J.1
Pallai, P.V.2
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20
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0033193582
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Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules
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Xue, L.; Godden, J. W.-, Bajorath, J. Database Searching for Compounds With Similar Biological Activity Using Short Binary Bit String Representations of Molecules. J. Chem. Inf. Comput. Sci. 1999. 39, 881-886.
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Xue, L.1
Godden, J.W.2
Bajorath, J.3
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21
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0032450993
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Comparison of Chemical Databases: Analysis of Molecular Diversity with Self-Organising Maps (SOM)
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Bernard, P.; Golbraikh, A.; Kireev, D.; Chretien, J. R.; Rozhkova, N. Comparison of Chemical Databases: Analysis of Molecular Diversity With Self-Organising Maps (SOM), Analusis 1998, 26, 333-341.
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Analusis
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Bernard, P.1
Golbraikh, A.2
Kireev, D.3
Chretien, J.R.4
Rozhkova, N.5
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22
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0347589426
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This is essentially the subset of (open) NCI compounds that have a CAS Registry Number associated with them
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This is essentially the subset of (open) NCI compounds that have a CAS Registry Number associated with them.
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23
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0346328350
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http://www2.ccc.uni-erlangen.de/software/cactvs/index.html.
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24
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0001708959
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Description of Several Chemical-Structure File Formats Used by Computer-Programs Developed at Molecular Design Limited
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Dalby, A.; Nourse, J. G.; Hounshell, W. D.; Gushurst, A. K. I.; Grier, D. L.; Leland, B. A.; Laufer, J. Description of Several Chemical-Structure File Formats Used by Computer-Programs Developed at MOLECULAR DESIGN LIMITED. J. Chem. Inf. Comput. Sci. 1992, 32, 244-255.
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Dalby, A.1
Nourse, J.G.2
Hounshell, W.D.3
Gushurst, A.K.I.4
Grier, D.L.5
Leland, B.A.6
Laufer, J.7
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25
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0346328348
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please contact corresponding author if URL is not valid any more
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http://cacius.nci.nih.gov/ncidb2/download.html-please contact corresponding author if URL is not valid any more.
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26
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0346328349
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http://www.mdli.com.
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27
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0347589424
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http://www.camsoft.com.
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28
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0347589425
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http://www.maybridge.com/html/home.htm.
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29
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0346328346
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http://www.asinex.com/welcome.htm.
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30
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0347589423
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http://www.sigma-aldrich.com.
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31
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0346328347
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http://www.derwent.com/worlddrugindex/index.html.
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32
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0348219104
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http://www.ccdc.cam.ac.uk/.
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33
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0011928272
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CACTVS: A Chemistry Algorithm Development Environment
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Machida, K., Nishioka, T., Eds.; Kyoto University Press: Kyoto
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Ihlenfeldt, W. D.; Takahashi, Y.; Abe, S.; Sasaki, S. CACTVS: A Chemistry Algorithm Development Environment. In Daijuukagakutouronkai Dainljuukai Kouioukasseisoukan Shinpojiumu Kouenyoushishuu; Machida, K., Nishioka, T., Eds.; Kyoto University Press: Kyoto, 1992.
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(1992)
Daijuukagakutouronkai Dainljuukai Kouioukasseisoukan Shinpojiumu Kouenyoushishuu
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Ihlenfeldt, W.D.1
Takahashi, Y.2
Abe, S.3
Sasaki, S.4
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34
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0028336046
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Computation and Management of Chemical Properties in CACTVS: An Extensible Networked Approach Toward Modularity and Flexibility
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Ihlenfeldt. W. D.; Takahashi, Y.; Abe, S.; Sasaki, S. Computation and Management of Chemical Properties in CACTVS: An Extensible Networked Approach Toward Modularity and Flexibility. J. Chem. Inf. Comput. Sci. 1994, 34, 109-116.
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, vol.34
, pp. 109-116
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Ihlenfeldt, W.D.1
Takahashi, Y.2
Abe, S.3
Sasaki, S.4
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35
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0346958324
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note
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Computation of "perturbed" hash codes is an option in CACTVS that guarantees different hash codes among sets of highly symmetrical, but different, molecules such as cage structures.
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36
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0348219103
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note
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Stereochemistry information may be encoded, in an indirect manner, in the name(s) entered in the database for those compounds that have names associated with them (about 18% of the open NCI database).
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37
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0348219102
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http://www2.ccc.uni-erlangen.de/software/corina.
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38
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0024716284
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Atomic Physicochemical Parameters for 3-Dimensional Structure Directed Quantitative Structure-Activity Relationships 0.4. Additional Parameters for Hydrophobie and Dispersive Interactions and their Application for an Automated Superposition of Certain Naturally-Occurring Nucleoside Antibiotics
-
Viswanadhan, V. N.; Chose, A. K.; Revankar, G. R.; Robins, R. K. Atomic Physicochemical Parameters for 3-Dimensional Structure Directed Quantitative Structure-Activity Relationships 0.4. Additional Parameters for Hydrophobie and Dispersive Interactions and Their Application for an Automated Superposition of Certain Naturally-Occurring Nucleoside Antibiotics. J. Chem. Inf. Comput. Sci. 1989, 29, 163-172.
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(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 163-172
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-
Viswanadhan, V.N.1
Chose, A.K.2
Revankar, G.R.3
Robins, R.K.4
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39
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0032572816
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A Scoring Scheme for Discriminating between Drugs and Nondrugs
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Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating Between Drugs and Nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
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, vol.41
, pp. 3325-3329
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Sadowski, J.1
Kubinyi, H.2
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40
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0001376170
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Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
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Wagener, M.; Van Geerestein, V. J. Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features. J. Chem. Inf. Comput. Sci. 2000, 40, 280-292.
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, vol.40
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Wagener, M.1
Van Geerestein, V.J.2
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41
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0342645323
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Use of Structure Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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Brown, R. D.; Martin, Y. C. Use of Structure Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection. J. Chem. Inf. Comput. Sci. 1996, 36, 572-584.
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, vol.36
, pp. 572-584
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Brown, R.D.1
Martin, Y.C.2
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5244364312
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The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
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Brown, R. D.; Martin, Y. C. The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding. J. Chem. Inf. Comput. Sci. 1997, 37, 1-9.
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Brown, R.D.1
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Chemical Similarity Searching
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Willett, P.; Barnard, J. M.; Downs, G. M. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
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Willett, P.1
Barnard, J.M.2
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Data Structure Comparison Using Box Counting Analysis
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Tominaga, Y. Data Structure Comparison Using Box Counting Analysis. J. Chem. Inf. Comput. Sci. 1998, 38, 867-875.
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Tominaga, Y.1
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45
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0002328727
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Implementing Drug Screen Programs Using Molecular Similarity Methods
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Fauchére. J. L., Ed.; Alan R. Liss, Inc.: New York
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Lajiness, M. S.; Johnson, M. A.; Maggiora, G. M. Implementing Drug Screen Programs Using Molecular Similarity Methods. In QSAR: Quantitative Structure - Activity Relationship in Drug Design; Fauchére. J. L., Ed.; Alan R. Liss, Inc.: New York, 1989.
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QSAR: Quantitative Structure-Activity Relationship in Drug Design
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Lajiness, M.S.1
Johnson, M.A.2
Maggiora, G.M.3
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46
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0029610459
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A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large Chemical Databases
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Holliday, J. D.; Ranade, S. S.; Willett P. A Fast Algorithm for Selecting Sets of Dissimilar Molecules From Large Chemical Databases. Quantum Struct.-Act. Relat. 1995, 14, 501-506.
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, vol.14
, pp. 501-506
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Holliday, J.D.1
Ranade, S.S.2
Willett, P.3
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47
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0030943408
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Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
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Matter, H. Selecting Optimally Diverse Compounds From Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors. J. Med. Chem. 1997, 40, 1219-1229.
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Matter, H.1
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48
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0000684663
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OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets
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Clark, R. D. OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets. J. Chem. Inf. Comput. Sci. 1997, 37, 1181-1188.
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, pp. 1181-1188
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Clark, R.D.1
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49
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0006128054
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Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds
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Reynolds, C. H.; Druker, R.; Pfahler, L. B. Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds. J. Chem. Inf. Comput. Sci. 1998. 38. 305-312.
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Reynolds, C.H.1
Druker, R.2
Pfahler, L.B.3
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50
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0346958322
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The Tanimoto coefficient algorithm is available upon request from the authors
-
The Tanimoto coefficient algorithm is available upon request from the authors.
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51
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0346958323
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note
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NSC numbers 82151, 83142, 112758, 169533, 249333. 249334. 257453, 257454, 257457, 262198, 262199, 262200, 262647, 262648, 262649, 272705, 272706, 273442. 275272, 301724, 302648, 303826. 303827, 304684, 304685, 309694, 312627, and 359653.
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