-
1
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
(database issue), D1100-D1107
-
Gaulton A, Bellis LJ, Bento AP et al. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 40(database issue), D1100-D1107 (2011).
-
(2011)
Nucleic Acids Res.
, vol.40
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
-
2
-
-
84891762026
-
The ChEMBL bioactivity database: An update
-
doi:10.1093/nar/gkt1031
-
Bento AP, Gaulton A, Hersey A et al. The ChEMBL bioactivity database: an update. Nucleic Acids Res. doi:10.1093/nar/gkt1031 (2013).
-
(2013)
Nucleic Acids Res.
-
-
Bento, A.P.1
Gaulton, A.2
Hersey, A.3
-
4
-
-
84875619719
-
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery
-
Gao Y, Davies SP, Augustin M et al. A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery. Biochem. J. 451(2), 313-328 (2013).
-
(2013)
Biochem. J.
, vol.451
, Issue.2
, pp. 313-328
-
-
Gao, Y.1
Davies, S.P.2
Augustin, M.3
-
5
-
-
84874698093
-
Profile of the GSK published protein kinase inhibitor set across ATP-dependent and-independent luciferases: Implications for reporter-gene assays
-
Dranchak P, Macarthur R, Guha R et al. Profile of the GSK published protein kinase inhibitor set across ATP-dependent and-independent luciferases: implications for reporter-gene assays. PLoS ONE 8(3), e57888 (2013).
-
(2013)
PLoS ONE
, vol.8
, Issue.3
-
-
Dranchak, P.1
Macarthur, R.2
Guha, R.3
-
6
-
-
84896915515
-
-
DrugMatrix.
-
DrugMatrix. https://ntp.niehs.nih.gov/drugmatrix/index.html
-
-
-
-
8
-
-
84896954986
-
-
Accelrys Pipeline Pilot.
-
Accelrys Pipeline Pilot. http://accelrys.com/products/pipeline-pilot
-
-
-
-
9
-
-
84896990596
-
-
KNIME.
-
KNIME. www.knime.org/knime
-
-
-
-
11
-
-
84868138829
-
Open PHACTS: Semantic interoperability for drug discovery
-
Williams AJ, Harland L, Groth P et al. Open PHACTS: semantic interoperability for drug discovery. Drug Discov. Today 17(21-22), 1188-1198 (2012).
-
(2012)
Drug Discov. Today
, vol.17
, Issue.21-22
, pp. 11881198
-
-
Williams, A.J.1
Harland, L.2
Groth, P.3
-
12
-
-
84892751031
-
MyChEMBL: A virtual machine implementation of open data and cheminformatics tools
-
Ochoa R, Davies M, Papadatos G, Atkinson F, Overington JP. myChEMBL: a virtual machine implementation of open data and cheminformatics tools. Bioinformatics 30(2), 298-300 (2013).
-
(2013)
Bioinformatics
, vol.30
, Issue.2
, pp. 298-300
-
-
Ochoa, R.1
Davies, M.2
Papadatos, G.3
Atkinson, F.4
Overington, J.P.5
-
14
-
-
84867950240
-
Open data for drug discovery: Learning from the biological community.Future Med
-
Hersey A, Senger S, Overington JP. Open data for drug discovery: learning from the biological community.Future Med. Chem. 4(15), 1865-1867 (2012).
-
(2012)
Chem.
, vol.4
, Issue.15
, pp. 1865-1867
-
-
Hersey, A.1
Senger, S.2
Overington, J.P.3
-
15
-
-
84887054523
-
Estimating error rates in bioactivity databases
-
Tiikkainen P, Bellis L, Light Y, Franke L. Estimating error rates in bioactivity databases. J. Chem. Inf. Model. 53(10), 2499-2505 (2013).
-
(2013)
J. Chem. Inf. Model.
, vol.53
, Issue.10
, pp. 2499-2505
-
-
Tiikkainen, P.1
Bellis, L.2
Light, Y.3
Franke, L.4
-
16
-
-
1942453243
-
Ligand efficiency: A useful metric for lead selection
-
Hopkins AL, Groom CR, Alex A: Ligand efficiency: a useful metric for lead selection. Drug Discov. Today 9(10), 430-431 (2004).
-
(2004)
Drug Discov. Today
, vol.9
, Issue.10
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
17
-
-
17044403086
-
Ligand efficiency indices as guideposts for drug discovery
-
Abad-Zapatero C, Metz JT. Ligand efficiency indices as guideposts for drug discovery. Drug Discov. Today 10(7), 464-469 (2005).
-
(2005)
Drug Discov. Today
, vol.10
, Issue.7
, pp. 464-469
-
-
Abad-Zapatero, C.1
Metz, J.T.2
-
18
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry.Nat
-
Leeson PD, Springthorpe B. The influence of drug-like concepts on decision-making in medicinal chemistry.Nat. Rev. Drug Discov. 6(11), 881-890 (2007).
-
(2007)
Rev. Drug Discov.
, vol.6
, Issue.11
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
19
-
-
0141726877
-
Rule of three
-
Congreve M, Carr R, Murray C, Jhoti H. A 'rule of three' for fragment-based lead discovery? Drug Discov. Today 8(19), 876-877 (2003).
-
(2003)
For Fragment-based Lead Discovery? Drug Discov. Today
, vol.8
, Issue.19
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.A.4
-
20
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 23, 3-25 (1997).
-
(1997)
Adv. Drug Deliv. Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
21
-
-
84856201851
-
Quantifying the chemical beauty of drugs
-
Bickerton GR, Paolini GV, Besnard J, Muresan S, Hopkins AL. Quantifying the chemical beauty of drugs. Nat. Chem. 4(2), 90-98 (2012).
-
(2012)
Nat. Chem.
, vol.4
, Issue.2
, pp. 90-98
-
-
Bickerton, G.R.1
Paolini, G.V.2
Besnard, J.3
Muresan, S.4
Hopkins, A.L.5
-
23
-
-
84896920994
-
-
Malaria-Data. www.ebi.ac.uk/chembl/malaria
-
Malaria-Data.
-
-
-
25
-
-
84879189895
-
The open access malaria box: A drug discovery catalyst for neglected diseases
-
Spangenberg T, Burrows JN, Kowalczyk P, Mcdonald S, Wells TNC, Willis P. The open access malaria box: a drug discovery catalyst for neglected diseases. PLoS ONE 8(6), e62906 (2013).
-
(2013)
PLoS ONE
, vol.8
, Issue.6
-
-
Spangenberg, T.1
Burrows, J.N.2
Kowalczyk, P.3
McDonald, S.4
Tnc, W.5
Willis, P.6
-
26
-
-
84877055652
-
TargetHunter: An in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic database
-
Wang L, Ma C, Wipf P, Liu H, Su W, Xie X-Q. TargetHunter: an in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic database. AAPS J. 15(2), 395-406 (2013).
-
(2013)
AAPS J.
, vol.15
, Issue.2
, pp. 395-406
-
-
Wang, L.1
Ma, C.2
Wipf, P.3
Liu, H.4
Su, W.5
Xie, X.-Q.6
-
27
-
-
84875459673
-
SwissBioisostere: A database of molecular replacements for ligand design
-
Wirth M, Zoete V, Michielin O, Sauer WHB. SwissBioisostere: a database of molecular replacements for ligand design. Nucleic Acids Res. 41(D1), D1137-D1143 (2013).
-
(2013)
Nucleic Acids Res.
, vol.41 D1
-
-
Wirth, M.1
Zoete, V.2
Michielin, O.3
Sauer, W.H.B.4
-
28
-
-
84860492047
-
CanSAR: An integrated cancer public translational research and drug discovery resource
-
database issue
-
Halling-Brown MD, Bulusu KC, Patel M, Tym JE, Al-Lazikani B. canSAR: an integrated cancer public translational research and drug discovery resource. Nucleic Acids Res. 40(database issue), D947-D956 (2011).
-
(2011)
Nucleic Acids Res.
, vol.40
-
-
Halling-Brown, M.D.1
Bulusu, K.C.2
Patel, M.3
Tym, J.E.4
Al-Lazikani, B.5
-
29
-
-
84862510972
-
Large-scale prediction and testing of drug activity on side-effect targets
-
Lounkine E, Keiser MJ, Whitebread S et al. Large-scale prediction and testing of drug activity on side-effect targets. Nature 486(7403), 361-367 (2012).
-
(2012)
Nature
, vol.486
, Issue.7403
, pp. 361-367
-
-
Lounkine, E.1
Keiser, M.J.2
Whitebread, S.3
-
30
-
-
84887302442
-
Target prediction for an open access set of compounds active against Mycobacterium tuberculosis
-
Martínez-Jiménez F, Papadatos G, Yang L et al. Target prediction for an open access set of compounds active against Mycobacterium tuberculosis. PLoS Comput. Biol. 9(10), e1003253 (2013).
-
(2013)
PLoS Comput. Biol.
, vol.9
, Issue.10
-
-
Martínez-Jiménez, F.1
Papadatos, G.2
Yang, L.3
-
31
-
-
84870987376
-
Automated design of ligands to polypharmacological profiles
-
Besnard J, Ruda GF, Setola V et al. Automated design of ligands to polypharmacological profiles. Nature 492(7428), 215-220 (2012).
-
(2012)
Nature
, vol.492
, Issue.7428
, pp. 215-220
-
-
Besnard, J.1
Ruda, G.F.2
Setola, V.3
-
32
-
-
84874314511
-
ChEMBLSpace -A graphical explorer of the chemogenomic space covered by the ChEMBL database
-
doi:10.1093/bioinformatics/bts711
-
Fechner N, Papadatos G, Evans D et al. ChEMBLSpace -a graphical explorer of the chemogenomic space covered by the ChEMBL database.Bioinformatics doi:10.1093/bioinformatics/bts711 (2012).
-
(2012)
Bioinformatics
-
-
Fechner, N.1
Papadatos, G.2
Evans, D.3
-
33
-
-
79953659281
-
Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs
-
Wassermann AM, Bajorath J. Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs. Future Med. Chem. 3(4), 425-436 (2011).
-
(2011)
Future Med. Chem.
, vol.3
, Issue.4
, pp. 425-436
-
-
Wassermann, A.M.1
Bajorath, J.2
-
34
-
-
84864240231
-
Extending the activity cliff concept: Structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database
-
Hu Y, Bajorath J. Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database. J. Chem. Inf. Model. 52(7), 1806-1811 (2012).
-
(2012)
J. Chem. Inf. Model.
, vol.52
, Issue.7
, pp. 1806-1811
-
-
Hu, Y.1
Bajorath, J.2
-
36
-
-
84862276184
-
The experimental uncertainty of heterogeneous public Ki data
-
Kramer C, Kalliokoski T, Gedeck P, Vulpetti A. The experimental uncertainty of heterogeneous public Ki data. J. Med. Chem. 55(11), 5165-5173 (2012).
-
(2012)
J. Med. Chem.
, vol.55
, Issue.11
, pp. 5165-5173
-
-
Kramer, C.1
Kalliokoski, T.2
Gedeck, P.3
Vulpetti, A.4
-
37
-
-
84876174816
-
Comparability of mixed IC50 data -A statistical analysis
-
Kalliokoski T, Kramer C, Vulpetti A, Gedeck P. Comparability of mixed IC50 data -a statistical analysis. PLoS ONE 8(4), e61007 (2013).
-
(2013)
PLoS ONE
, vol.8
, Issue.4
-
-
Kalliokoski, T.1
Kramer, C.2
Vulpetti, A.3
Gedeck, P.4
-
38
-
-
84879897900
-
Open-source platform to benchmark fingerprints for ligand-based virtual screening
-
Riniker S, Landrum G. Open-source platform to benchmark fingerprints for ligand-based virtual screening. J. Cheminf. 5(1), 26 (2013).
-
(2013)
J. Cheminf.
, vol.5
, Issue.1
, pp. 26
-
-
Riniker, S.1
Landrum, G.2
-
39
-
-
27944440165
-
Patents: A unique source for scientific technical information in chemistry related industry?
-
Bregonje M. Patents: A Unique Source for Scientific Technical Information in Chemistry Related Industry? World Patent Information 27, 309-315 (2005).
-
(2005)
World Patent Information
, vol.27
, pp. 309-315
-
-
Bregonje, M.1
-
40
-
-
84896987956
-
-
SureChem.
-
SureChem. https://surechem.com
-
-
-
-
41
-
-
84896987854
-
-
SureChEMBL.
-
SureChEMBL. www.surechembl.org
-
-
-
-
42
-
-
84876696702
-
UniChem: A unified chemical structure cross-referencing and identifier tracking system
-
Chambers J, Davies M, Gaulton A et al. UniChem: a unified chemical structure cross-referencing and identifier tracking system. J. Cheminf. 5(1), 3 (2013).
-
(2013)
J. Cheminf.
, vol.5
, Issue.1
, pp. 3
-
-
Chambers, J.1
Davies, M.2
Et Al., G.A.3
|