-
1
-
-
42449146190
-
Public chemical compound databases
-
18428094
-
Public chemical compound databases. Williams AJ, Curr Opin Drug Discov Devel 2008 11 393 404 18428094
-
(2008)
Curr Opin Drug Discov Devel
, vol.11
, pp. 393-404
-
-
Williams, A.J.1
-
2
-
-
84862873619
-
Building an R&D chemical registration system
-
10.1186/1758-2946-4-11 22650418
-
Building an R&D chemical registration system. Martin E, Monge A, Duret J-A, Gualandi F, Peitsch MC, Pospisil P, J Cheminform 2012 4 11 10.1186/1758-2946-4-11 22650418
-
(2012)
J Cheminform
, vol.4
, pp. 11
-
-
Martin, E.1
Monge, A.2
Duret, J.-A.3
Gualandi, F.4
Peitsch, M.C.5
Pospisil, P.6
-
3
-
-
84863115928
-
Handling of tautomerism and stereochemistry in compound registration
-
22148511
-
Handling of tautomerism and stereochemistry in compound registration. Gobbi A, Lee M-L, J Chem Inf Model 2011 52 285 292 22148511
-
(2011)
J Chem Inf Model
, vol.52
, pp. 285-292
-
-
Gobbi, A.1
Lee, M.-L.2
-
5
-
-
27944507949
-
ChemDB: A public database of small molecules and related chemoinformatics resources
-
10.1093/bioinformatics/bti683 16174682
-
ChemDB: a public database of small molecules and related chemoinformatics resources. Chen J, Swamidass SJ, Dou Y, Bruand J, Baldi P, Bioinformatics 2005 21 4133 4139 10.1093/bioinformatics/bti683 16174682
-
(2005)
Bioinformatics
, vol.21
, pp. 4133-4139
-
-
Chen, J.1
Swamidass, S.J.2
Dou, Y.3
Bruand, J.4
Baldi, P.5
-
6
-
-
84876696702
-
UniChem: A unified chemical structure cross-referencing and identifier tracking system
-
10.1186/1758-2946-5-3 23317286
-
UniChem: a unified chemical structure cross-referencing and identifier tracking system. Chambers J, Davies M, Gaulton A, Hersey A, Velankar S, Petryszak R, Hastings J, Bellis L, McGlinchey S, Overington JP, J Cheminform 2013 5 3 10.1186/1758-2946-5-3 23317286
-
(2013)
J Cheminform
, vol.5
, pp. 3
-
-
Chambers, J.1
Davies, M.2
Gaulton, A.3
Hersey, A.4
Velankar, S.5
Petryszak, R.6
Hastings, J.7
Bellis, L.8
McGlinchey, S.9
Overington, J.P.10
-
7
-
-
0024664539
-
SMILES. 2. Algorithm for generation of unique SMILES notation
-
10.1021/ci00062a008
-
SMILES. 2. Algorithm for generation of unique SMILES notation. Weininger D, Weininger A, Weininger JL, J Chem Inf Comput Sci 1989 29 97 101 10.1021/ci00062a008
-
(1989)
J Chem Inf Comput Sci
, vol.29
, pp. 97-101
-
-
Weininger, D.1
Weininger, A.2
Weininger, J.L.3
-
10
-
-
33845398915
-
Correcting ligands, metabolites, and pathways
-
10.1186/1471-2105-7-517 17132165
-
Correcting ligands, metabolites, and pathways. Ott M, Vriend G, BMC Bioinformatics 2006 7 517 10.1186/1471-2105-7-517 17132165
-
(2006)
BMC Bioinformatics
, vol.7
, pp. 517
-
-
Ott, M.1
Vriend, G.2
-
11
-
-
84872175954
-
Consistency of systematic chemical identifiers within and between small-molecule databases
-
10.1186/1758-2946-4-35 23237381
-
Consistency of systematic chemical identifiers within and between small-molecule databases. Akhondi S a, Kors J a, Muresan S, J Cheminform 2012 4 35 10.1186/1758-2946-4-35 23237381
-
(2012)
J Cheminform
, vol.4
, pp. 35
-
-
Akhondi, S.A.1
Kors, J.A.2
Muresan, S.3
-
12
-
-
84872068152
-
InChI: A user's perspective
-
10.1186/1758-2946-4-34 23237328
-
InChI: a user's perspective. Bachrach SM, J Cheminform 2012 4 34 10.1186/1758-2946-4-34 23237328
-
(2012)
J Cheminform
, vol.4
, pp. 34
-
-
Bachrach, S.M.1
-
14
-
-
0001708959
-
Description of several chemical structure file formats used by computer programs developed at molecular design limited
-
10.1021/ci00007a012
-
Description of several chemical structure file formats used by computer programs developed at molecular design limited. Dalby A, Nourse J, Hounshell D, Gushurst A, Grier D, Leland B, Laufer J, J Chem Inf Comput Sci 1992 32 244 255 10.1021/ci00007a012
-
(1992)
J Chem Inf Comput Sci
, vol.32
, pp. 244-255
-
-
Dalby, A.1
Nourse, J.2
Hounshell, D.3
Gushurst, A.4
Grier, D.5
Leland, B.6
Laufer, J.7
-
15
-
-
80053305931
-
-
CTfile Formats. Accelrys, 2011 http://accelrys.com/products/informatics/ cheminformatics/ctfile-formats/no-fee.php
-
(2011)
CTfile Formats
-
-
-
16
-
-
84899972580
-
-
IUPAC International Chemical Identifier (InChI); InChI version 1, software version 1.04 (2011); Technical Manual. Stein SE, Heller SR, Tchekhovskoi DV, Pletnev IV, 2011 http://www.inchi-trust.org/fileadmin/user- upload/software/inchi-v1.04/InChI-TechMan.pdf
-
(2011)
IUPAC International Chemical Identifier (InChI); InChI Version 1, Software Version 1.04 (2011); Technical Manual
-
-
Stein, S.E.1
Heller, S.R.2
Tchekhovskoi, D.V.3
Pletnev, I.V.4
-
18
-
-
84899925161
-
-
ChemAxon JChem. http://www.chemaxon.com/products/jchem-base/
-
ChemAxon JChem
-
-
-
19
-
-
75549092202
-
Chemical entities of biological interest: An update
-
10.1093/nar/gkp886 19854951
-
Chemical entities of biological interest: an update. De Matos P, Alcántara R, Dekker A, Ennis M, Hastings J, Haug K, Spiteri I, Turner S, Steinbeck C, Nucleic Acids Res 2010 38 249 D254 10.1093/nar/gkp886 19854951
-
(2010)
Nucleic Acids Res
, vol.38
-
-
De Matos, P.1
Alcántara, R.2
Dekker, A.3
Ennis, M.4
Hastings, J.5
Haug, K.6
Spiteri, I.7
Turner, S.8
Steinbeck, C.9
-
20
-
-
78651287426
-
DrugBank 3.0: A comprehensive resource for omics research on drugs
-
10.1093/nar/gkq1126 21059682
-
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, Nucleic Acids Res 2011 39 1035 D1041 10.1093/nar/gkq1126 21059682
-
(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
-
22
-
-
84876148784
-
HMDB 3.0-The human metabolome database in 2013
-
10.1093/nar/gks1065 23161693
-
HMDB 3.0-the human metabolome database in 2013. Wishart DS, Jewison T, Guo AC, Wilson M, Knox C, Liu Y, Djoumbou Y, Mandal R, Aziat F, Dong E, Bouatra S, Sinelnikov I, Arndt D, Xia J, Liu P, Yallou F, Bjorndahl T, Perez-Pineiro R, Eisner R, Allen F, Neveu V, Greiner R, Scalbert A, Nucleic Acids Res 2013 41 801 D807 10.1093/nar/gks1065 23161693
-
(2013)
Nucleic Acids Res
, vol.41
-
-
Wishart, D.S.1
Jewison, T.2
Guo, A.C.3
Wilson, M.4
Knox, C.5
Liu, Y.6
Djoumbou, Y.7
Mandal, R.8
Aziat, F.9
Dong, E.10
Bouatra, S.11
Sinelnikov, I.12
Arndt, D.13
Xia, J.14
Liu, P.15
Yallou, F.16
Bjorndahl, T.17
Perez-Pineiro, R.18
Eisner, R.19
Allen, F.20
Neveu, V.21
Greiner, R.22
Scalbert, A.23
more..
-
23
-
-
79955428497
-
The NCGC pharmaceutical collection: A comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics
-
21525397
-
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 D-T, Austin CP, Sci Transl Med 2011 3 80ps16 21525397
-
(2011)
Sci Transl Med
, vol.3
-
-
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
-
24
-
-
0030847767
-
Macromolecular crystallographic information file
-
18488325
-
Macromolecular crystallographic information file. Bourne PE, Berman HM, McMahon B, Watenpaugh KD, Westbrook JD, Fitzgerald PM, Methods Enzymol 1997 277 571 590 18488325
-
(1997)
Methods Enzymol
, vol.277
, pp. 571-590
-
-
Bourne, P.E.1
Berman, H.M.2
McMahon, B.3
Watenpaugh, K.D.4
Westbrook, J.D.5
Fitzgerald, P.M.6
-
25
-
-
84885378125
-
-
RDF Primer. http://www.w3.org/TR/2004/REC-rdf-primer-20040210/
-
RDF Primer
-
-
|