-
1
-
-
33746156959
-
Global mapping of pharmacological space
-
DOI 10.1038/nbt1228, PII NBT1228
-
Paolini GV, Shapland RHB, van Hoorn WP, Mason JS, Hopkins AL. Global mapping of pharmacological space. Nat Biotechnol. 2006;24(7):805-15. doi:10.1038/nbt1228. (Pubitemid 44086621)
-
(2006)
Nature Biotechnology
, vol.24
, Issue.7
, pp. 805-815
-
-
Paolini, G.V.1
Shapland, R.H.B.2
Van Hoorn, W.P.3
Mason, J.S.4
Hopkins, A.L.5
-
2
-
-
33846876695
-
Relating protein pharmacology by ligand chemistry
-
DOI 10.1038/nbt1284, PII NBT1284
-
Keiser MJ, Roth BL, Armbruster BN, Ernsberger P, Irwin JJ, Shoichet BK. Relating protein pharmacology by ligand chemistry. Nat Biotechnol. 2007;25(2):197-206. doi:10.1038/nbt1284. (Pubitemid 46227119)
-
(2007)
Nature Biotechnology
, vol.25
, Issue.2
, pp. 197-206
-
-
Keiser, M.J.1
Roth, B.L.2
Armbruster, B.N.3
Ernsberger, P.4
Irwin, J.J.5
Shoichet, B.K.6
-
3
-
-
54249155522
-
Network pharmacology: The next paradigm in drug discovery
-
doi:10.1038/nchembio.118
-
Hopkins AL. Network pharmacology: the next paradigm in drug discovery. Nat Chem Biol. 2008;4(11):682-90. doi:10.1038/nchembio.118.
-
(2008)
Nat Chem Biol
, vol.4
, Issue.11
, pp. 682-690
-
-
Hopkins, A.L.1
-
4
-
-
77954052283
-
Sys tems approaches to polypharmacology and drug discovery
-
Boran ADW, Iyengar R. Sys tems approaches to polypharmacology and drug discovery. Curr Opin Drug Discov Devel. 2010;13(3):297-309.
-
(2010)
Curr Opin Drug Discov Devel
, vol.13
, Issue.3
, pp. 297-309
-
-
Boran, A.D.W.1
Iyengar, R.2
-
5
-
-
75149130051
-
Targeting the cancer kinome through polypharmacology
-
doi:10.1038/nrc2787
-
Knight ZA, Lin H, Shokat KM. Targeting the cancer kinome through polypharmacology. Nat Rev Cancer. 2010;10(2):130-7. doi:10.1038/nrc2787.
-
(2010)
Nat Rev Cancer
, vol.10
, Issue.2
, pp. 130-137
-
-
Knight, Z.A.1
Lin, H.2
Shokat, K.M.3
-
6
-
-
47249146126
-
Drug target identification using side-effect similarity
-
DOI 10.1126/science.1158140
-
Campillos M, Kuhn M, Gavin AC, Jensen LJ, Bork P. Drug target identification using side-effect similarity. Science. 2008;321(5886):263-6. doi:10.1126/science.1158140. (Pubitemid 351989100)
-
(2008)
Science
, vol.321
, Issue.5886
, pp. 263-266
-
-
Campillos, M.1
Kuhn, M.2
Gavin, A.-C.3
Jensen, L.J.4
Bork, P.5
-
7
-
-
84862510972
-
Large-scale prediction and testing of drug activity on side-effect targets
-
doi:10.1038/nature11159
-
Lounkine E, Keiser MJ, Whitebread S, Mikhailov D, Hamon J, Jenkins JL, et al. Large-scale prediction and testing of drug activity on side-effect targets. Nature. 2012;486(7403):361-7. doi:10.1038/nature11159.
-
(2012)
Nature
, vol.486
, Issue.7403
, pp. 361-367
-
-
Lounkine, E.1
Keiser, M.J.2
Whitebread, S.3
Mikhailov, D.4
Hamon, J.5
Jenkins, J.L.6
-
8
-
-
34547770279
-
New uses for old drugs
-
DOI 10.1038/448645a, PII 448645A
-
Chong CR, Sullivan DJ. New uses for old drugs. Nature. 2006;448(7154):645-6. doi:10.1038/448645a. (Pubitemid 47236844)
-
(2007)
Nature
, vol.448
, Issue.7154
, pp. 645-646
-
-
Chong, C.R.1
Sullivan Jr., D.J.2
-
9
-
-
84855882587
-
Novel computational approaches to polypharmacology as a means to define responses to individual drugs
-
doi:10.1146/annurev-pharmtox-010611-134630
-
Xie L, Xie L, Kinnings SL, Bourne PE. Novel computational approaches to polypharmacology as a means to define responses to individual drugs. Annu Rev Pharmacol Toxicol. 2012;52:361-79. doi:10.1146/annurev-pharmtox-010611-134630.
-
(2012)
Annu Rev Pharmacol Toxicol
, vol.52
, pp. 361-379
-
-
Xie, L.1
Xie, L.2
Kinnings, S.L.3
Bourne, P.E.4
-
10
-
-
84871812725
-
On the origins of drug polypharmacology
-
doi:10.1039/C2MD20242E
-
Jalencas X, Mestres J. On the origins of drug polypharmacology. MedChemComm. 2013;4(1):80-7. doi:10.1039/C2MD20242E.
-
(2013)
MedChemComm
, vol.4
, Issue.1
, pp. 80-87
-
-
Jalencas, X.1
Mestres, J.2
-
11
-
-
84872002166
-
How promiscuous are pharmaceutically relevant compounds? A data-driven assessment
-
doi:10.1208/s12248-012-9421-y
-
Hu Y, Bajorath J. How promiscuous are pharmaceutically relevant compounds? A data-driven assessment. AAPS J. 2013;15(1):104-11. doi:10.1208/s12248-012-9421-y.
-
(2013)
AAPS J
, vol.15
, Issue.1
, pp. 104-111
-
-
Hu, Y.1
Bajorath, J.2
-
12
-
-
84879892154
-
Compound promiscuity: What can we learn from current data?
-
doi:10.1016/j.drudis.2013.03.002
-
Hu Y, Bajorath J. Compound promiscuity: what can we learn from current data? Drug Discov Today. 2013;18(13-14):644-50. doi:10.1016/j.drudis.2013.03. 002.
-
(2013)
Drug Discov Today
, vol.18
, Issue.13-14
, pp. 644-650
-
-
Hu, Y.1
Bajorath, J.2
-
13
-
-
84900400053
-
-
F1000Res. doi:10.12688/f1000research.2-144.v2 v2; ref status: indexed
-
Hu Y, Bajorath J. High-resolution view of compound promiscuity. F1000Res. 2013;2:144. doi:10.12688/f1000research.2-144.v2 [v2; ref status: indexed, http://f1000r.es/1ig].
-
(2013)
High-resolution View of Compound Promiscuity
, vol.2
, pp. 144
-
-
Hu, Y.1
Bajorath, J.2
-
14
-
-
51349085387
-
Data completeness - The Achilles heel of drug-target networks
-
doi:10.1038/nbt0908-983
-
Mestres J, Gregori-Puigjané E, Valverde S, Solé RV. Data completeness - the Achilles heel of drug-target networks. Nat Biotechnol. 2008;26(9):983-4. doi:10.1038/nbt0908-983.
-
(2008)
Nat Biotechnol
, vol.26
, Issue.9
, pp. 983-984
-
-
Mestres, J.1
Gregori-Puigjané, E.2
Valverde, S.3
Solé, R.V.4
-
15
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
doi:10.1093/nar/gkr777
-
Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, et al. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 2012;40(Database issue):D1100-7. doi:10.1093/nar/gkr777.
-
(2012)
Nucleic Acids Res
, vol.40
, Issue.DATABASE ISSUE
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
-
16
-
-
84861400021
-
PubChem's BioAssay database
-
doi:10.1093/nar/gkr1132
-
Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Zhou Z, et al. PubChem's BioAssay database. Nucleic Acids Res. 2012;40(Database issue):D400-12. doi:10.1093/nar/gkr1132.
-
(2012)
Nucleic Acids Res
, vol.40
, Issue.DATABASE ISSUE
-
-
Wang, Y.1
Xiao, J.2
Suzek, T.O.3
Zhang, J.4
Wang, J.5
Zhou, Z.6
-
17
-
-
78651287426
-
DrugBank 3.0: A comprehensive resource for 'omics' research on drugs
-
Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, et al. DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011;39(Database issue):D1035-41.
-
(2011)
Nucleic Acids Res
, vol.39
, Issue.DATABASE ISSUE
-
-
Knox, C.1
Law, V.2
Jewison, T.3
Liu, P.4
Ly, S.5
Frolkis, A.6
-
18
-
-
84859305196
-
Many structurally related drugs bind different targets whereas distinct drugs display significant target overlap
-
doi:10.1039/C2RA01345B
-
Hu Y, Bajorath J. Many structurally related drugs bind different targets whereas distinct drugs display significant target overlap. RSC Adv. 2012;2(8):3481-9. doi:10.1039/C2RA01345B.
-
(2012)
RSC Adv
, vol.2
, Issue.8
, pp. 3481-3489
-
-
Hu, Y.1
Bajorath, J.2
-
19
-
-
35748934487
-
The influence of drug-like concepts on decision-making in medicinal chemistry
-
DOI 10.1038/nrd2445, PII NRD2445
-
Leeson PD, Springthorpe B. The influence of drug-like concepts on decision-making in medicinal chemistry. Nature Rev Drug Discovery. 2007;6(11):881-90. doi:10.1038/nrd2445. (Pubitemid 350042396)
-
(2007)
Nature Reviews Drug Discovery
, vol.6
, Issue.11
, pp. 881-890
-
-
Leeson, P.D.1
Springthorpe, B.2
-
20
-
-
75749105013
-
Drug and drug candidate building block analysis
-
doi:10.1021/ci900398f
-
Wang J, Hou T. Drug and drug candidate building block analysis. J Chem Inf Model. 2010;50(1):55-67. doi:10.1021/ci900398f.
-
(2010)
J Chem Inf Model
, vol.50
, Issue.1
, pp. 55-67
-
-
Wang, J.1
Hou, T.2
-
21
-
-
0042121318
-
Medicinal chemistry of target family-directed masterkeys
-
DOI 10.1016/S1359-6446(03)02781-8, PII S1359644603027818
-
Müller G. Medicinal chemistry of target family-directed masterkeys. Drug Discov Today. 2003;8(15):681-91. doi:10.1016/S1359-6446(03)02781-8. (Pubitemid 36969999)
-
(2003)
Drug Discovery Today
, vol.8
, Issue.15
, pp. 681-691
-
-
Muller, G.1
-
22
-
-
42949088496
-
Chemical fragments as foundations for understanding target space and activity prediction
-
DOI 10.1021/jm701399f
-
Sutherland JJ, Higgs RE, Watson I, Vieth M. Chemical fragments as foundations for understanding target space and activity prediction. J Med Chem. 2008;51(9):2689-700. doi:10.1021/jm701399f. (Pubitemid 351620791)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.9
, pp. 2689-2700
-
-
Sutherland, J.J.1
Higgs, R.E.2
Watson, I.3
Vieth, M.4
-
23
-
-
68049094985
-
Bioactivity-guided mapping and navigation of chemical space
-
doi:10.1038/nchembio.188
-
Renner S, van Otterlo WA, Dominguez Seoane M, Möcklinghoff S, Hofmann B, Wetzel S, et al. Bioactivity-guided mapping and navigation of chemical space. Nat Chem Biol. 2009;5(8):585-92. doi:10.1038/nchembio.188.
-
(2009)
Nat Chem Biol
, vol.5
, Issue.8
, pp. 585-592
-
-
Renner, S.1
Van Otterlo, W.A.2
Dominguez Seoane, M.3
Möcklinghoff, S.4
Hofmann, B.5
Wetzel, S.6
-
24
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
DOI 10.1021/jm9602928
-
Bemis GW, Murcko MA. The properties of known drugs. 1. Molecular frameworks. J Med Chem. 1996;39(15):2887-93. (Pubitemid 26251026)
-
(1996)
Journal of Medicinal Chemistry
, vol.39
, Issue.15
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
25
-
-
75749154412
-
Scaffold distributions in bioactive molecules, clinical trials compounds, and drugs
-
doi:10.1002/cmdc.200900419
-
Hu Y, Bajorath J. Scaffold distributions in bioactive molecules, clinical trials compounds, and drugs. ChemMedChem. 2010;5(2):187-90. doi:10.1002/cmdc.200900419.
-
(2010)
ChemMedChem
, vol.5
, Issue.2
, pp. 187-190
-
-
Hu, Y.1
Bajorath, J.2
-
26
-
-
84895557543
-
Many drugs contain unique scaffolds with varying structural relationships to scaffolds of currently available bioactive compounds
-
doi:10.1016/j.ejmech.2014.02.040
-
Hu Y, Bajorath J. Many drugs contain unique scaffolds with varying structural relationships to scaffolds of currently available bioactive compounds. Eur J Med Chem. 2014;76:427-34. doi:10.1016/j.ejmech.2014.02.040.
-
(2014)
Eur J Med Chem
, vol.76
, pp. 427-434
-
-
Hu, Y.1
Bajorath, J.2
-
27
-
-
78650715341
-
Polypharmacology directed compound data mining: Identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs
-
doi:10.1021/ci1003637
-
Hu Y, Bajorath J. Polypharmacology directed compound data mining: identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs. J Chem Inf Model. 2010;50(12):2112-8. doi:10.1021/ci1003637.
-
(2010)
J Chem Inf Model
, vol.50
, Issue.12
, pp. 2112-2118
-
-
Hu, Y.1
Bajorath, J.2
-
28
-
-
85016377807
-
Structure modification in chemical databases
-
Oprea TI, Ed.; Wiley-VCH: Weinheim, Germany
-
Kenny PW, Sadowski J. Structure modification in chemical databases. In Chemoinformatics in Drug Discovery; Oprea TI, Ed.; Wiley-VCH: Weinheim, Germany, 2004; pp 271-285.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 271-285
-
-
Kenny, P.W.1
Sadowski, J.2
-
29
-
-
77949848865
-
Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets
-
doi:10.1021/ci900450m
-
Hussain J, Rea C. Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets. J Chem Inf Model. 2010;50(3):339-48. doi:10.1021/ci900450m.
-
(2010)
J Chem Inf Model
, vol.50
, Issue.3
, pp. 339-348
-
-
Hussain, J.1
Rea, C.2
-
30
-
-
84861503290
-
MMP-Cliffs: Systematic identification of activity cliffs on the basis of matched molecular pairs
-
doi:10.1021/ci3001138
-
Hu X, Hu Y, Vogt M, Stumpfe D, Bajorath J. MMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs. J Chem Inf Model. 2012;52(5):1138-45. doi:10.1021/ci3001138.
-
(2012)
J Chem Inf Model
, vol.52
, Issue.5
, pp. 1138-1145
-
-
Hu, X.1
Hu, Y.2
Vogt, M.3
Stumpfe, D.4
Bajorath, J.5
-
31
-
-
84903604051
-
-
Santa Fe, NM, USA
-
OEChem, version 1.7.7, OpenEye Scientific Software, Inc., Santa Fe, NM, USA. 2012. http://www.eyesopen.com.
-
(2012)
OEChem, Version 1.7.7
-
-
-
32
-
-
84868138829
-
Open PHACTS: Semantic interoperability for drug discovery
-
doi:10.1016/j.drudis.2012.05.016
-
Williams AJ, Harland L, Groth P, Pettifer S, Chichester C, Willighagen EL, et al. Open PHACTS: semantic interoperability for drug discovery. Drug Discov Today. 2012;17(21-22):1188-98. doi:10.1016/j.drudis.2012.05.016.
-
(2012)
Drug Discov Today
, vol.17
, Issue.21-22
, pp. 1188-1198
-
-
Williams, A.J.1
Harland, L.2
Groth, P.3
Pettifer, S.4
Chichester, C.5
Willighagen, E.L.6
-
33
-
-
0028015747
-
Modafinil binds to the dopamine uptake carrier site with low affinity
-
Mignot E, Nishino S, Guilleminault C, Dement WC. Modafinil binds to the dopamine uptake carrier site with low affinity. Sleep. 1994;17(5):436-7. (Pubitemid 24271517)
-
(1994)
Sleep
, vol.17
, Issue.5
, pp. 436-437
-
-
Mignot, E.1
Nishino, S.2
Guilleminault, C.3
Dement, W.C.4
-
34
-
-
0032712296
-
Contrasting EEG profiles elicited by antipsychotic agents in the prefrontal cortex of the conscious rat: Antagonism of the effects of clozapine by modafinil
-
DOI 10.1038/sj.bjp.0702893
-
Sebban C, Tesolin-Decros B, Millan MJ, Spedding M. Contrasting EEG profiles elicited by antipsychotic agents in the prefrontal cortex of the conscious rat: antagonism of the effects of clozapine by modafinil. Br J Pharmacol. 1999;128(5):1055-63. doi:10.1038/sj.bjp.0702893. (Pubitemid 29512039)
-
(1999)
British Journal of Pharmacology
, vol.128
, Issue.5
, pp. 1055-1063
-
-
Sebban, C.1
Tesolin-Decros, B.2
Millan, M.J.3
Spedding, M.4
-
35
-
-
34547653184
-
Mechanism of modafinil: A review of current research
-
Gerrard P, Malcolm R. Mechanisms of modafinil: a review of current research. Neuropsychiatr Dis Treat. 2007;3(3):349-64. doi:10.2147/NDT.S. (Pubitemid 47215010)
-
(2007)
Neuropsychiatric Disease and Treatment
, vol.3
, Issue.3
, pp. 349-364
-
-
Gerrard, P.1
Malcolm, R.2
-
36
-
-
0037388156
-
1 receptor antagonists: A critical review of their metabolic and pharmacokinetic fate from a bird's eye view
-
DOI 10.2174/1389200033489523
-
Sharma A, Hamelin BA. Classic histamine H1 receptor antagonists: a critical review of their metabolic and pharmacokinetic fate from a bird's eye view. Curr Drug Metab. 2003;4(2):105-29. doi:10.2174/1389200033489523. (Pubitemid 36443191)
-
(2003)
Current Drug Metabolism
, vol.4
, Issue.2
, pp. 105-129
-
-
Sharma, A.1
Hamelin, B.A.2
-
37
-
-
82655181503
-
The histaminergic system regulates wakefulness and orexin/hypocretin neuron development via histamine receptor H1 in zebrafish
-
doi:10.1096/fj.11-188268
-
Sundvik M, Kudo H, Toivonen P, Rozov S, Chen YC, Panula P. The histaminergic system regulates wakefulness and orexin/hypocretin neuron development via histamine receptor H1 in zebrafish. FASEB J. 2011;25(12):4338-47. doi:10.1096/fj.11-188268.
-
(2011)
FASEB J
, vol.25
, Issue.12
, pp. 4338-4347
-
-
Sundvik, M.1
Kudo, H.2
Toivonen, P.3
Rozov, S.4
Chen, Y.C.5
Panula, P.6
-
38
-
-
0037295005
-
Inactivation of cholinesterase induced by chlorpromazine cation radicals
-
DOI 10.1034/j.1600-0773.2003.920207.x
-
Muraoka S, Miura T. Inactivation of cholinesterase induced by chlorpromazine cation radicals. Pharmacol Toxicol. 2003;92(2):100-4. doi:10.1034/j.1600-0773.2003.920207.x. (Pubitemid 36288310)
-
(2003)
Pharmacology and Toxicology
, vol.92
, Issue.2
, pp. 100-104
-
-
Muraoka, S.1
Miura, T.2
-
39
-
-
84899415084
-
Learning from 'big data': Compounds and targets
-
doi:10.1016/j.drudis.2014.02.004
-
Hu Y, Bajorath J. Learning from 'big data': compounds and targets. Drug Discov Today. 2014;19(4):357-60. doi:10.1016/j.drudis.2014.02.004.
-
(2014)
Drug Discov Today
, vol.19
, Issue.4
, pp. 357-360
-
-
Hu, Y.1
Bajorath, J.2
|