-
2
-
-
54949108677
-
Pubchem: Integrated platform of small molecules and biological activities
-
12th edition. Washington, DC American Chemical Society;
-
Bolton E, Wang Y, Thiessen P, Bryant S: PubChem: integrated platform of small molecules and biological activities. Annual reports in computational chemistry. 12th edition. Washington, DC: American Chemical Society; 2008.
-
(2008)
Annual reports in computational chemistry
-
-
Bolton, E.1
Wang, Y.2
Thiessen, P.3
Bryant, S.4
-
3
-
-
84862192766
-
Chembl: A large-scale bioactivity database for drug discovery
-
Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP: ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res 2012, 40:D1100-D1107.
-
(2012)
Nucleic Acids Res
, vol.40
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
Light, Y.7
McGlinchey, S.8
Michalovich, D.9
Al-Lazikani, B.10
Overington, J.P.11
-
4
-
-
82255175505
-
Making every sar point count: The development of chemistry connect for the large-scale integration of /and bioactivity data
-
Muresan S, Petrov P, Southan C, Kjellberg MJ, Kogej T, Tyrchan C, Varkonyi P, Xie PH: Making every SAR point count: the development of chemistry connect for the large-scale integration of /and bioactivity data. Drug Discov Today 2011, 16:1019-1030.
-
(2011)
Drug Discov Today
, vol.16
, pp. 1019-1030
-
-
Muresan, S.1
Petrov, P.2
Southan, C.3
Kjellberg, M.J.4
Kogej, T.5
Tyrchan, C.6
Varkonyi, P.7
Xie, P.H.8
-
5
-
-
78049349961
-
Trust, but verify: On the importance of chemical /curation in cheminformatics and qsar modeling research
-
Fourches D, Muratov E, Tropsha A: Trust, but verify: on the importance of chemical /curation in cheminformatics and QSAR modeling research. J Chem Inf Model 2010, 50:1189-1204.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1189-1204
-
-
Fourches, D.1
Muratov, E.2
Tropsha, A.3
-
6
-
-
58149136373
-
Are the chemical /s in your qsar correct?
-
Young D, Martin T, Venkatapathy R, Harten P: Are the chemical /s in your QSAR correct? QSAR Comb Sci 2008, 27:1337-1345.
-
(2008)
QSAR Comb Sci
, vol.27
, pp. 1337-1345
-
-
Young, D.1
Martin, T.2
Venkatapathy, R.3
Harten, P.4
-
7
-
-
80052841737
-
A quality alert and call for improved curation of public chemistry databases
-
Williams AJ, Ekins S: A quality alert and call for improved curation of public chemistry databases. Drug Discov Today 2011, 16:747-750.
-
(2011)
Drug Discov Today
, vol.16
, pp. 747-750
-
-
Williams, A.J.1
Ekins, S.2
-
8
-
-
84863512441
-
On the propagation of errors in the qsar literature
-
designing drugs and crop protectants: processes, problems and solutions. 2003rd edition. Edited by Ford M, Livingstone D, Dearden J, Van de Waterbeemd H. New York Blackwell Publishing;
-
Opera TI, Olah M, Ostopovici L, Rad R, Mracec M: On the propagation of errors in the QSAR literature. In EuroQSAR 2002 designing drugs and crop protectants: processes, problems and solutions. 2003rd edition. Edited by Ford M, Livingstone D, Dearden J, Van de Waterbeemd H. New York: Blackwell Publishing; 2003:314-315.
-
(2002)
EuroQSAR
, vol.2003
, pp. 314-315
-
-
Opera, T.I.1
Olah, M.2
Ostopovici, L.3
Rad, R.4
Mracec, M.5
-
9
-
-
84863531180
-
Towards a gold standard: Regarding quality in public domain chemistry databases and approaches to improving the situation
-
Williams AJ, Ekins S, Tkachenko V: Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation. Drug Discov Today 2012, 17:685-701.
-
(2012)
Drug Discov Today
, vol.17
, pp. 685-701
-
-
Williams, A.J.1
Ekins, S.2
Tkachenko, V.3
-
11
-
-
0023965741
-
Introduction to methodology and encoding rules
-
Introduction to methodology and encoding rules. J Chem Inf Comput Sci 1988, 28:31-36.
-
(1988)
J Chem Inf Comput Sci
, vol.28
, pp. 31-36
-
-
-
12
-
-
84867453227
-
Towards a universal smiles representation - A standard method to generate canonical smiles based on the inchi
-
O'Boyle NM: Towards a universal SMILES representation - a standard method to generate canonical SMILES based on the InChI. J Cheminf 2012, 4:22.
-
(2012)
J Cheminf
, vol.4
, pp. 22
-
-
O'Boyle, N.M.1
-
13
-
-
0001708959
-
Description of several chemical /file formats used by computer programs developed at molecular design limited
-
Dalby A, Nourse JG, Hounshell WD, Gushurst AKI, Grier DL, Leland BA, Laufer J: Description of several chemical /file formats used by computer programs developed at molecular design limited. J Chem Inf Comput Sci 1992, 32:244-255.
-
(1992)
J Chem Inf Comput Sci
, vol.32
, pp. 244-255
-
-
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
-
14
-
-
84885840285
-
-
History of InChI. http://www.inchi-trust.org/inchi/.
-
-
-
-
15
-
-
84872181256
-
-
About IUPAC. http://www.iupac.org/home/about.html.
-
About IUPAC
-
-
-
16
-
-
78651287426
-
DrugBank 3.0 A comprehensive resource for Omics research on drugs
-
Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res 2011, 39:D1035-D1041.
-
(2011)
Nucleic Acids Res
, vol.39
-
-
Knox, C.1
Law, V.2
Jewison, T.3
Liu, P.4
Ly, S.5
Frolkis, A.6
Pon, A.7
Banco, K.8
Mak, C.9
Neveu, V.10
Djoumbou, Y.11
Eisner, R.12
Guo, A.C.13
Wishart, D.S.14
-
17
-
-
75549092202
-
Chemical entities of biological interest: An update
-
de Matos P, Alcantara R, Dekker A, Ennis M, Hastings J, Haug K, Spiteri I, Turner S, Steinbeck C: Chemical entities of biological interest: an update. Nucleic Acids Res 2010, 38:D249-D254.
-
(2010)
Nucleic Acids Res
, vol.38
-
-
De Matos, P.1
Alcantara, R.2
Dekker, A.3
Ennis, M.4
Hastings, J.5
Haug, K.6
Spiteri, I.7
Turner, S.8
Steinbeck, C.9
-
18
-
-
58149202163
-
Hmdb: A knowledgebase for the human metabolome
-
Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, et al: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res 2009, 37:D603-D610.
-
(2009)
Nucleic Acids Res
, vol.37
-
-
Wishart, D.S.1
Knox, C.2
Guo, A.C.3
Eisner, R.4
Young, N.5
Gautam, B.6
Hau, D.D.7
Psychogios, N.8
Dong, E.9
Bouatra, S.10
Mandal, R.11
Sinelnikov, I.12
Xia, J.13
Jia, L.14
Cruz, J.A.15
Lim, E.16
Sobsey, C.A.17
Shrivastava, S.18
Huang, P.19
Liu, P.20
Fang, L.21
Peng, J.22
Fradette, R.23
Cheng, D.24
Tzur, D.25
Clements, M.26
Lewis, A.27
De Souza, A.28
Zuniga, A.29
Dawe, M.30
more..
-
19
-
-
79955428497
-
The ncgc pharmaceutical collection: A comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics
-
Huang R, Southall N, Wang Y, Yasgar A, Shinn P, Jadhav A, Nguyen DT, Austin CP: The NCGC pharmaceutical collection: a comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics. Sci Transl Med 2011, 3:80ps16.
-
(2011)
Sci Transl Med
, vol.16
, pp. 3-80
-
-
Huang, R.1
Southall, N.2
Wang, Y.3
Yasgar, A.4
Shinn, P.5
Jadhav, A.6
Nguyen, D.T.7
Austin, C.P.8
-
20
-
-
84885839917
-
-
InChI FAQ http://www.inchi-trust.org/fileadmin/user-upload/html/inchifaq/ inchi-faq.html.
-
-
-
-
21
-
-
84885860390
-
-
InChI trust: http://www.inchi-trust.org/home/
-
-
-
-
23
-
-
79960604459
-
Text mining for drugs and chemical compounds: Methods, tools and applications
-
Vazquez M, Krallinger M, Leitner F, Valencia A: Text mining for drugs and chemical compounds: methods, tools and applications. Molecular Informatics 2011, 30:506-519.
-
(2011)
Molecular Informatics
, vol.30
, pp. 506-519
-
-
Vazquez, M.1
Krallinger, M.2
Leitner, F.3
Valencia, A.4
-
24
-
-
79953194522
-
Chemical name to /: Opsin, an open source solution
-
Lowe DM, Corbett PT, Murray-Rust P, Glen RC: Chemical name to /: OPSIN, an open source solution. J Chem Inf Model 2011, 51:739-753.
-
(2011)
J Chem Inf Model
, vol.51
, pp. 739-753
-
-
Lowe, D.M.1
Corbett, P.T.2
Murray-Rust, P.3
Glen, R.C.4
-
25
-
-
84885854349
-
-
ChemAxon - naming. http://www.chemaxon.com/products/name-to/
-
ChemAxon-naming.
-
-
-
26
-
-
84862873619
-
Building an r&d chemical registration system
-
ChemAxon-naming. http://www.chemaxon.com/products/name-to//. 25. Martin E, Monge A, Duret JA, Gualandi F, Peitsch MC, Pospisil P: Building an R&D chemical registration system. J Cheminf 2012, 4:11.
-
(2012)
J Cheminf
, vol.4
, pp. 11
-
-
Martin, E.1
Monge, A.2
Duret, J.A.3
Gualandi, F.4
Peitsch, M.C.5
Pospisil, P.6
-
27
-
-
40249098693
-
Internet resources integrating many small-molecule databases
-
DOI 10.1080/10629360701843540, PII 791092228
-
Sitzmann M, Filippov IV, Nicklaus MC: Internet resources integrating many small-molecule databases. SAR QSAR Environ Res 2008, 19:1-9. (Pubitemid 351333410)
-
(2008)
SAR and QSAR in Environmental Research
, vol.19
, Issue.1-2
, pp. 1-9
-
-
Sitzmann, M.1
Filippov, I.V.2
Nicklaus, M.C.3
-
28
-
-
84864856455
-
Mapping between databases of compounds and protein targets
-
Muresan S, Sitzmann M, Southan C: Mapping between databases of compounds and protein targets. Methods Mol Biol 2012, 910:145-164.
-
(2012)
Methods Mol Biol
, vol.910
, pp. 145-164
-
-
Muresan, S.1
Sitzmann, M.2
Southan, C.3
-
31
-
-
0028336046
-
Computation and management of chemical properties in cactvs: An extensible networked approach toward modularity and compatibility
-
Ihlenfeldt WD, Takahashi Y, Abe H, Sasaki S: Computation and management of chemical properties in CACTVS: an extensible networked approach toward modularity and compatibility. 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
|