메뉴 건너뛰기




Volumn 41, Issue 3, 2001, Pages 702-712

Comparison of the NCI Open Database with Seven Large Chemical Structural Databases

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLOGRAPHY; GRAPHICAL USER INTERFACES; STRUCTURE (COMPOSITION); SYNTHESIS (CHEMICAL); WORLD WIDE WEB;

EID: 0035324932     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000150t     Document Type: Article
Times cited : (209)

References (52)
  • 1
    • 0022812770 scopus 로고
    • The NCI Drug Information System. 1. System Overview
    • Milne, G. W. A.; Miller, J. A. The NCI Drug Information System. 1. System Overview. J. Chem. Inf. Comput. Sci. 1986, 26, 154-159.
    • (1986) J. Chem. Inf. Comput. Sci. , vol.26 , pp. 154-159
    • Milne, G.W.A.1    Miller, J.A.2
  • 4
    • 0022812775 scopus 로고
    • The NCI Drug Information System. 4. Inventory and Shipping Modules
    • 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.
    • (1986) J. Chem. Inf. Comput. Sci. , vol.26 , pp. 179-185
    • Milne, G.W.A.1    Miller, J.A.2    Hoover, J.R.3
  • 8
    • 0348219108 scopus 로고    scopus 로고
    • http://dtp.nci.nih.gov.
  • 9
    • 0346328345 scopus 로고    scopus 로고
    • Typically, a 2-year waiting period after submittal is imposed even for "open" structures before they are made available to the public
    • Typically, a 2-year waiting period after submittal is imposed even for "open" structures before they are made available to the public.
  • 10
    • 0346328352 scopus 로고    scopus 로고
    • http://dtp.nci.nih.gov/docs/dtp_data,html.
  • 11
    • 0346958326 scopus 로고    scopus 로고
    • http://cactus.nci.nih.gov.
  • 12
    • 0348219107 scopus 로고    scopus 로고
    • 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.
  • 13
    • 0348219105 scopus 로고    scopus 로고
    • http://www.cas.org/casdb.html.
  • 14
    • 0348219106 scopus 로고    scopus 로고
    • http://www.infochem.de/viniti.htm.
  • 15
    • 0346958327 scopus 로고    scopus 로고
    • http://www.Beilstein.com/products/xfire/.
  • 17
    • 0030191461 scopus 로고    scopus 로고
    • Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
    • 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.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 750-763
    • Cummins, D.J.1    Andrews, C.W.2    Bentley, J.A.3    Cory, M.4
  • 19
    • 0000892020 scopus 로고    scopus 로고
    • Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors
    • 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.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 443-448
    • McGregor, M.J.1    Pallai, P.V.2
  • 20
    • 0033193582 scopus 로고    scopus 로고
    • Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules
    • 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.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 881-886
    • Xue, L.1    Godden, J.W.2    Bajorath, J.3
  • 21
    • 0032450993 scopus 로고    scopus 로고
    • Comparison of Chemical Databases: Analysis of Molecular Diversity with Self-Organising Maps (SOM)
    • 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.
    • (1998) Analusis , vol.26 , pp. 333-341
    • Bernard, P.1    Golbraikh, A.2    Kireev, D.3    Chretien, J.R.4    Rozhkova, N.5
  • 22
    • 0347589426 scopus 로고    scopus 로고
    • This is essentially the subset of (open) NCI compounds that have a CAS Registry Number associated with them
    • This is essentially the subset of (open) NCI compounds that have a CAS Registry Number associated with them.
  • 23
    • 0346328350 scopus 로고    scopus 로고
    • http://www2.ccc.uni-erlangen.de/software/cactvs/index.html.
  • 25
    • 0346328348 scopus 로고    scopus 로고
    • please contact corresponding author if URL is not valid any more
    • http://cacius.nci.nih.gov/ncidb2/download.html-please contact corresponding author if URL is not valid any more.
  • 26
    • 0346328349 scopus 로고    scopus 로고
    • http://www.mdli.com.
  • 27
    • 0347589424 scopus 로고    scopus 로고
    • http://www.camsoft.com.
  • 28
    • 0347589425 scopus 로고    scopus 로고
    • http://www.maybridge.com/html/home.htm.
  • 29
    • 0346328346 scopus 로고    scopus 로고
    • http://www.asinex.com/welcome.htm.
  • 30
    • 0347589423 scopus 로고    scopus 로고
    • http://www.sigma-aldrich.com.
  • 31
    • 0346328347 scopus 로고    scopus 로고
    • http://www.derwent.com/worlddrugindex/index.html.
  • 32
    • 0348219104 scopus 로고    scopus 로고
    • http://www.ccdc.cam.ac.uk/.
  • 34
    • 0028336046 scopus 로고
    • Computation and Management of Chemical Properties in CACTVS: An Extensible Networked Approach Toward Modularity and Flexibility
    • 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.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 109-116
    • Ihlenfeldt, W.D.1    Takahashi, Y.2    Abe, S.3    Sasaki, S.4
  • 35
    • 0346958324 scopus 로고    scopus 로고
    • note
    • 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.
  • 36
    • 0348219103 scopus 로고    scopus 로고
    • note
    • 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).
  • 37
    • 0348219102 scopus 로고    scopus 로고
    • http://www2.ccc.uni-erlangen.de/software/corina.
  • 38
    • 0024716284 scopus 로고
    • 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.
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 163-172
    • Viswanadhan, V.N.1    Chose, A.K.2    Revankar, G.R.3    Robins, R.K.4
  • 39
    • 0032572816 scopus 로고    scopus 로고
    • A Scoring Scheme for Discriminating between Drugs and Nondrugs
    • Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating Between Drugs and Nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 40
    • 0001376170 scopus 로고    scopus 로고
    • Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
    • 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.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 280-292
    • Wagener, M.1    Van Geerestein, V.J.2
  • 41
    • 0342645323 scopus 로고    scopus 로고
    • Use of Structure Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
    • 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.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 42
    • 5244364312 scopus 로고    scopus 로고
    • The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
    • 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.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1-9
    • Brown, R.D.1    Martin, Y.C.2
  • 44
    • 0000717999 scopus 로고    scopus 로고
    • Data Structure Comparison Using Box Counting Analysis
    • Tominaga, Y. Data Structure Comparison Using Box Counting Analysis. J. Chem. Inf. Comput. Sci. 1998, 38, 867-875.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 867-875
    • Tominaga, Y.1
  • 46
    • 0029610459 scopus 로고
    • A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large Chemical Databases
    • 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.
    • (1995) Quantum Struct.-Act. Relat. , vol.14 , pp. 501-506
    • Holliday, J.D.1    Ranade, S.S.2    Willett, P.3
  • 47
    • 0030943408 scopus 로고    scopus 로고
    • Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
    • 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.
    • (1997) J. Med. Chem. , vol.40 , pp. 1219-1229
    • Matter, H.1
  • 48
    • 0000684663 scopus 로고    scopus 로고
    • OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets
    • Clark, R. D. OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets. J. Chem. Inf. Comput. Sci. 1997, 37, 1181-1188.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1181-1188
    • Clark, R.D.1
  • 49
    • 0006128054 scopus 로고    scopus 로고
    • Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds
    • 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.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 305-312
    • Reynolds, C.H.1    Druker, R.2    Pfahler, L.B.3
  • 50
    • 0346958322 scopus 로고    scopus 로고
    • The Tanimoto coefficient algorithm is available upon request from the authors
    • The Tanimoto coefficient algorithm is available upon request from the authors.
  • 51
    • 0346958323 scopus 로고    scopus 로고
    • note
    • 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.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.