-
1
-
-
84903277019
-
Human schistosomiasis
-
D.G.Colley, A.L.Bustinduy, W.E.Secor, et al. Human schistosomiasis. Lancet. 2014;383:2253–2264. doi:10.1016/S0140-6736(13)61612-8.•• Very concise and clear description of schistosomiasis.
-
(2014)
Lancet
, vol.383
, pp. 2253-2264
-
-
Colley, D.G.1
Bustinduy, A.L.2
Secor, W.E.3
-
2
-
-
84969200566
-
-
Available from:, Jan
-
World Health Organization. Schistosomiasis [Internet]; [cited 2016 Jan3] Available from: http://www.who.int/mediacentre/factsheets/fs115/en/
-
Schistosomiasis [Internet]
-
-
-
3
-
-
0017622884
-
Praziquantel, a new board-spectrum antischistosomal agent
-
R.Gönnert, P.Andrews Praziquantel, a new board-spectrum antischistosomal agent. Z Parasitenkd. 1977;52:129–150. doi:10.1007/BF00389899.
-
(1977)
Z Parasitenkd
, vol.52
, pp. 129-150
-
-
Gönnert, R.1
Andrews, P.2
-
4
-
-
0029738033
-
Characterization of isolates of Schistosoma mansoni from Egyptian villagers that tolerate high doses of praziquantel
-
M.Ismail, A.Metwally, A.Farghaly, et al. Characterization of isolates of Schistosoma mansoni from Egyptian villagers that tolerate high doses of praziquantel. Am J Trop Med Hyg. 1996;55:214–218.
-
(1996)
Am J Trop Med Hyg
, vol.55
, pp. 214-218
-
-
Ismail, M.1
Metwally, A.2
Farghaly, A.3
-
5
-
-
0029009379
-
Short report: diminished susceptibility to praziquantel in a Senegal isolate of Schistosoma mansoni
-
P.G.Fallon, R.F.Sturrock, A.C.Niang, et al. Short report: diminished susceptibility to praziquantel in a Senegal isolate of Schistosoma mansoni. Am J Trop Med Hyg. 1995;53:61–62.
-
(1995)
Am J Trop Med Hyg
, vol.53
, pp. 61-62
-
-
Fallon, P.G.1
Sturrock, R.F.2
Niang, A.C.3
-
6
-
-
84868122341
-
Susceptibility or resistance of praziquantel in human schistosomiasis: a review
-
W.Wang, L.Wang, Y.Liang. Susceptibility or resistance of praziquantel in human schistosomiasis: a review. Parasitol Res. 2012;111:1871–1877. doi:10.1007/s00436-012-2938-2.
-
(2012)
Parasitol Res
, vol.111
, pp. 1871-1877
-
-
Wang, W.1
Wang, L.2
Liang, Y.3
-
7
-
-
80052483092
-
Schistosomiasis: from drug deployment to drug development
-
C.R.Caffrey, W.E.Secor. Schistosomiasis: from drug deployment to drug development. Curr Opin Infect Dis. 2011;24:410–417. doi:10.1097/QCO.0b013e328349156f.
-
(2011)
Curr Opin Infect Dis
, vol.24
, pp. 410-417
-
-
Caffrey, C.R.1
Secor, W.E.2
-
8
-
-
84928384454
-
Anthelmintic drug discovery: into the future
-
T.G.Geary, J.A.Sakanari, C.R.Caffrey. Anthelmintic drug discovery: into the future. J Parasitol. 2015;101:125–133. doi:10.1645/15-767.
-
(2015)
J Parasitol
, vol.101
, pp. 125-133
-
-
Geary, T.G.1
Sakanari, J.A.2
Caffrey, C.R.3
-
9
-
-
35448999738
-
Schistosomes: challenges in compound screening
-
B.Ramirez, Q.Bickle, F.Yousif, et al. Schistosomes: challenges in compound screening. Expert Opin Drug Discov. 2007;2:S53–S61. doi:10.1517/17460441.2.1.115.
-
(2007)
Expert Opin Drug Discov
, vol.2
, pp. S53-S61
-
-
Ramirez, B.1
Bickle, Q.2
Yousif, F.3
-
10
-
-
77949653928
-
In vitro and in vivo trematode models for chemotherapeutic studies
-
J.Keiser. In vitro and in vivo trematode models for chemotherapeutic studies. Parasitology. 2010;137:589–603. doi:10.1017/S0031182009991739.
-
(2010)
Parasitology
, vol.137
, pp. 589-603
-
-
Keiser, J.1
-
11
-
-
33750531864
-
Innovative lead discovery strategies for tropical diseases
-
S.Nwaka, A.Hudson. Innovative lead discovery strategies for tropical diseases. Nat Rev Drug Discov. 2006;5:941–955. doi:10.1038/nrd2144.•• Overview of drug discovery for neglected tropical diseases.
-
(2006)
Nat Rev Drug Discov
, vol.5
, pp. 941-955
-
-
Nwaka, S.1
Hudson, A.2
-
12
-
-
67650789618
-
The genome of the blood fluke Schistosoma mansoni
-
M.Berriman, B.J.Haas, P.T.LoVerde, et al. The genome of the blood fluke Schistosoma mansoni. Nature. 2009;460:352–358. doi:10.1038/nature08160.
-
(2009)
Nature
, vol.460
, pp. 352-358
-
-
Berriman, M.1
Haas, B.J.2
LoVerde, P.T.3
-
13
-
-
84856579279
-
A systematically improved high quality genome and transcriptome of the human blood fluke Schistosoma mansoni
-
A.V.Protasio, I.J.Tsai, A.Babbage, et al. A systematically improved high quality genome and transcriptome of the human blood fluke Schistosoma mansoni. PLoS Negl Trop Dis. 2012;6:e1455. doi:10.1371/journal.pntd.0001455.
-
(2012)
PLoS Negl Trop Dis
, vol.6
, pp. e1455
-
-
Protasio, A.V.1
Tsai, I.J.2
Babbage, A.3
-
14
-
-
67650786530
-
The Schistosoma japonicum genome reveals features of host–parasite interplay
-
Y.Zhou, H.Zheng, Y.Chen, et al. The Schistosoma japonicum genome reveals features of host–parasite interplay. Nature. 2009;460:345–351. doi:10.1038/nature08140.
-
(2009)
Nature
, vol.460
, pp. 345-351
-
-
Zhou, Y.1
Zheng, H.2
Chen, Y.3
-
15
-
-
84862777661
-
Whole-genome sequence of Schistosoma haematobium
-
N.D.Young, A.R.Jex, B.Li, et al. Whole-genome sequence of Schistosoma haematobium. Nat Genet. 2012;44:221–225. doi:10.1038/ng.1065.•• Schistosome genomics data available to start drug discovery projects.
-
(2012)
Nat Genet
, vol.44
, pp. 221-225
-
-
Young, N.D.1
Jex, A.R.2
Li, B.3
-
16
-
-
71749099374
-
HTS and hit finding in academia – from chemical genomics to drug discovery
-
J.A.Frearson, I.T.Collie. HTS and hit finding in academia – from chemical genomics to drug discovery. Drug Discov Today. 2009;14:1150–1158. doi:10.1016/j.drudis.2009.09.004.
-
(2009)
Drug Discov Today
, vol.14
, pp. 1150-1158
-
-
Frearson, J.A.1
Collie, I.T.2
-
17
-
-
84945263165
-
The promise of open innovation in drug discovery: an industry perspective
-
S.Rees. The promise of open innovation in drug discovery: an industry perspective. Future Med Chem. 2015;7:1835–1838. doi:10.4155/fmc.15.125.
-
(2015)
Future Med Chem
, vol.7
, pp. 1835-1838
-
-
Rees, S.1
-
18
-
-
84906764097
-
The essential roles of chemistry in high-throughput screening triage
-
J.L.Dahlin, M.A.Walters. The essential roles of chemistry in high-throughput screening triage. Future Med Chem. 2014;6:1265–1290. doi:10.4155/fmc.14.60.
-
(2014)
Future Med Chem
, vol.6
, pp. 1265-1290
-
-
Dahlin, J.L.1
Walters, M.A.2
-
19
-
-
48949117601
-
Quantitative high-throughput screen identifies inhibitors of the Schistosoma mansoni redox cascade
-
A.Simeonov, A.Jadhav, A.A.Sayed, et al. Quantitative high-throughput screen identifies inhibitors of the Schistosoma mansoni redox cascade. PLoS Negl Trop Dis. 2008;2:e127. doi:10.1371/journal.pntd.0000127.
-
(2008)
PLoS Negl Trop Dis
, vol.2
, pp. e127
-
-
Simeonov, A.1
Jadhav, A.2
Sayed, A.A.3
-
20
-
-
78449249121
-
Identification by high-throughput screening of inhibitors of Schistosoma mansoni NAD(+) catabolizing enzyme
-
I.Kuhn, E.Kellenberger, F.Said-Hassane, et al. Identification by high-throughput screening of inhibitors of Schistosoma mansoni NAD(+) catabolizing enzyme. Bioorg Med Chem. 2010;18:7900–7910. doi:10.1016/j.bmc.2009.12.033.
-
(2010)
Bioorg Med Chem
, vol.18
, pp. 7900-7910
-
-
Kuhn, I.1
Kellenberger, E.2
Said-Hassane, F.3
-
21
-
-
34347264532
-
Thioredoxin glutathione reductase from Schistosoma mansoni: an essential parasite enzyme and a key drug target
-
A.N.Kuntz, E.Davioud-Charvet, A.A.Sayed, et al. Thioredoxin glutathione reductase from Schistosoma mansoni: an essential parasite enzyme and a key drug target. PLoS Med. 2007;4:e206. doi:10.1371/journal.pmed.0040206.
-
(2007)
PLoS Med
, vol.4
, pp. e206
-
-
Kuntz, A.N.1
Davioud-Charvet, E.2
Sayed, A.A.3
-
22
-
-
41849098521
-
Identification of oxadiazoles as new drug leads for the control of schistosomiasis
-
A.A.Sayed, A.Simeonov, C.J.Thomas, et al. Identification of oxadiazoles as new drug leads for the control of schistosomiasis. Nat Med. 2008;14:407–412. doi:10.1038/nm1737.
-
(2008)
Nat Med
, vol.14
, pp. 407-412
-
-
Sayed, A.A.1
Simeonov, A.2
Thomas, C.J.3
-
23
-
-
84880299041
-
Automated imaging and other developments in whole-organism anthelmintic screening
-
R.A.Paveley, Q.D.Bickle. Automated imaging and other developments in whole-organism anthelmintic screening. Parasite Immunol. 2013;35:302–313. doi:10.1111/pim.2013.35.issue-9pt10.
-
(2013)
Parasite Immunol
, vol.35
, pp. 302-313
-
-
Paveley, R.A.1
Bickle, Q.D.2
-
24
-
-
79953899901
-
Isothermal microcalorimetry to study drugs against Schistosoma mansoni
-
T.Manneck, O.Braissant, Y.Haggenmuller, et al. Isothermal microcalorimetry to study drugs against Schistosoma mansoni. J Clin Microbiol. 2011;49:1217–1225. doi:10.1128/JCM.02382-10.
-
(2011)
J Clin Microbiol
, vol.49
, pp. 1217-1225
-
-
Manneck, T.1
Braissant, O.2
Haggenmuller, Y.3
-
25
-
-
78649779750
-
A novel high throughput assay for anthelmintic drug screening and resistance diagnosis by real-time monitoring of parasite motility
-
M.J.Smout, A.C.Kotze, J.S.McCarthy, et al. A novel high throughput assay for anthelmintic drug screening and resistance diagnosis by real-time monitoring of parasite motility. PLoS Negl Trop Dis. 2010;4:e885. doi:10.1371/journal.pntd.0000885.
-
(2010)
PLoS Negl Trop Dis
, vol.4
, pp. e885
-
-
Smout, M.J.1
Kotze, A.C.2
McCarthy, J.S.3
-
26
-
-
84938693292
-
Viability of developmental stages of Schistosoma mansoni quantified with xCELLigence worm real-time motility assay (xWORM)
-
G.Rinaldi, A.Loukas, P.J.Brindley, et al. Viability of developmental stages of Schistosoma mansoni quantified with xCELLigence worm real-time motility assay (xWORM). Int J Parasitol Drugs Drug Resist. 2015;5:141–148. doi:10.1016/j.ijpddr.2015.07.002.
-
(2015)
Int J Parasitol Drugs Drug Resist
, vol.5
, pp. 141-148
-
-
Rinaldi, G.1
Loukas, A.2
Brindley, P.J.3
-
27
-
-
84878572284
-
Segmenting the etiological agent of schistosomiasis for high-content screening
-
D.E.Asarnow, R.Singh. Segmenting the etiological agent of schistosomiasis for high-content screening. IEEE Trans Med Imaging. 2013;32:1007–1018. doi:10.1109/TMI.2013.2247412.
-
(2013)
IEEE Trans Med Imaging
, vol.32
, pp. 1007-1018
-
-
Asarnow, D.E.1
Singh, R.2
-
28
-
-
84928400310
-
The QDREC web server: determining dose-response characteristics of complex macroparasites in phenotypic drug screens
-
D.Asarnow, L.Rojo-Arreola, B.M.Suzuki, et al. The QDREC web server: determining dose-response characteristics of complex macroparasites in phenotypic drug screens. Bioinformatics. 2015;31:1515–1518. doi:10.1093/bioinformatics/btu831.
-
(2015)
Bioinformatics
, vol.31
, pp. 1515-1518
-
-
Asarnow, D.1
Rojo-Arreola, L.2
Suzuki, B.M.3
-
29
-
-
84864615611
-
Whole organism high-content screening by label-free, image-based Bayesian classification for parasitic diseases
-
R.A.Paveley, N.R.Mansour, I.Hallyburton, et al. Whole organism high-content screening by label-free, image-based Bayesian classification for parasitic diseases. PLoS Negl Trop Dis. 2012;6:e1762. doi:10.1371/journal.pntd.0001762.
-
(2012)
PLoS Negl Trop Dis
, vol.6
, pp. e1762
-
-
Paveley, R.A.1
Mansour, N.R.2
Hallyburton, I.3
-
30
-
-
84856565313
-
WormAssay: a novel computer application for whole-plate motion-based screening of macroscopic parasites
-
C.Marcellino, J.Gut, K.C.Lim, et al. WormAssay: a novel computer application for whole-plate motion-based screening of macroscopic parasites. PLoS Negl Trop Dis. 2012;6:e1494. doi:10.1371/journal.pntd.0001494.• A concise and clear description of three different HCS assays.
-
(2012)
PLoS Negl Trop Dis
, vol.6
, pp. e1494
-
-
Marcellino, C.1
Gut, J.2
Lim, K.C.3
-
31
-
-
84952870064
-
Fluorescence/luminescence-based markers for the assessment of Schistosoma mansoni schistosomula drug assays
-
G.Panic, D.Flores, K.Ingram-Sieber, et al. Fluorescence/luminescence-based markers for the assessment of Schistosoma mansoni schistosomula drug assays. Parasit Vectors. 2015;8:624. doi:10.1186/s13071-015-1233-3.
-
(2015)
Parasit Vectors
, vol.8
, pp. 624
-
-
Panic, G.1
Flores, D.2
Ingram-Sieber, K.3
-
32
-
-
78149266039
-
Comparison of microscopy and Alamar blue reduction in a larval based assay for schistosome drug screening
-
N.R.Mansour, Q.D.Bickle. Comparison of microscopy and Alamar blue reduction in a larval based assay for schistosome drug screening. PLoS Negl Trop Dis. 2010;4:e795. doi:10.1371/journal.pntd.0000795.
-
(2010)
PLoS Negl Trop Dis
, vol.4
, pp. e795
-
-
Mansour, N.R.1
Bickle, Q.D.2
-
33
-
-
84864664146
-
Development of an in vitro drug screening assay using Schistosoma haematobium schistosomula
-
M.Marxer, K.Ingram, J.Keiser. Development of an in vitro drug screening assay using Schistosoma haematobium schistosomula. Parasit Vectors. 2012;5:165. doi:10.1186/1756-3305-5-123.
-
(2012)
Parasit Vectors
, vol.5
, pp. 165
-
-
Marxer, M.1
Ingram, K.2
Keiser, J.3
-
34
-
-
77957914128
-
Development and validation of a quantitative, high-throughput, fluorescent-based bioassay to detect schistosoma viability
-
E.Peak, I.W.Chalmers, K.F.Hoffmann. Development and validation of a quantitative, high-throughput, fluorescent-based bioassay to detect schistosoma viability. PLoS Negl Trop Dis. 2010;4:e759. doi:10.1371/journal.pntd.0000759.
-
(2010)
PLoS Negl Trop Dis
, vol.4
, pp. e759
-
-
Peak, E.1
Chalmers, I.W.2
Hoffmann, K.F.3
-
35
-
-
84921768022
-
Lactate as a novel quantitative measure of viability in Schistosoma mansoni drug sensitivity assays
-
S.Howe, D.Zöphel, H.Subbaraman, et al. Lactate as a novel quantitative measure of viability in Schistosoma mansoni drug sensitivity assays. Antimicrob Agents Chemother. 2015;59:1193–1199. doi:10.1128/AAC.03809-14.
-
(2015)
Antimicrob Agents Chemother
, vol.59
, pp. 1193-1199
-
-
Howe, S.1
Zöphel, D.2
Subbaraman, H.3
-
36
-
-
84922241656
-
Development and validation of a luminescence-based, medium-throughput assay for drug screening in Schistosoma mansoni
-
C.Lalli, A.Guidi, N.Gennari, et al. Development and validation of a luminescence-based, medium-throughput assay for drug screening in Schistosoma mansoni. PLoS Negl Trop Dis. 2015;9:e0003484. doi:10.1371/journal.pntd.0003484.• A concise and clear description of several fluorescence/luminescence-based assays.
-
(2015)
PLoS Negl Trop Dis
, vol.9
, pp. e0003484
-
-
Lalli, C.1
Guidi, A.2
Gennari, N.3
-
37
-
-
84925343037
-
Maximizing computational tools for successful drug discovery
-
C.Nantasenamat, V.Prachayasittikul. Maximizing computational tools for successful drug discovery. Expert Opin Drug Discov. 2015;10:321–329. doi:10.1517/17460441.2015.1016497.
-
(2015)
Expert Opin Drug Discov
, vol.10
, pp. 321-329
-
-
Nantasenamat, C.1
Prachayasittikul, V.2
-
38
-
-
84861400021
-
PubChem’s BioAssay database
-
Y.Wang, J.Xiao, T.O.Suzek, et al. PubChem’s BioAssay database. Nucleic Acids Res. 2012;40:D400–D412. doi:10.1093/nar/gkr1132.
-
(2012)
Nucleic Acids Res
, vol.40
, pp. D400-D412
-
-
Wang, Y.1
Xiao, J.2
Suzek, T.O.3
-
39
-
-
33846108633
-
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
-
T.Liu, Y.Lin, X.Wen, et al. BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic Acids Res. 2007;35:D198–D201. doi:10.1093/nar/gkl999.
-
(2007)
Nucleic Acids Res
, vol.35
, pp. D198-D201
-
-
Liu, T.1
Lin, Y.2
Wen, X.3
-
40
-
-
84862192766
-
ChEMBL: a large-scale bioactivity database for drug discovery
-
A.Gaulton, L.J.Bellis, A.P.Bento, et al. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 2012;40:D1100–D1107. doi:10.1093/nar/gkr777.
-
(2012)
Nucleic Acids Res
, vol.40
, pp. D1100-D1107
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
-
41
-
-
84896969286
-
Exploiting open data: a new era in pharmacoinformatics
-
D.Goldmann, F.Montanari, L.Richter, et al. Exploiting open data: a new era in pharmacoinformatics. Future Med Chem. 2014;6:503–514. doi:10.4155/fmc.14.13.• Importance of open data in drug discovery.
-
(2014)
Future Med Chem
, vol.6
, pp. 503-514
-
-
Goldmann, D.1
Montanari, F.2
Richter, L.3
-
42
-
-
84942097821
-
Role of open source tools and resources in virtual screening for drug discovery
-
M.Karthikeyan, R.Vyas. Role of open source tools and resources in virtual screening for drug discovery. Comb Chem High Throughput Screen. 2015;18:528–543. doi:10.2174/1386207318666150703111911.
-
(2015)
Comb Chem High Throughput Screen
, vol.18
, pp. 528-543
-
-
Karthikeyan, M.1
Vyas, R.2
-
43
-
-
84875150414
-
The holistic integration of virtual screening in drug discovery
-
Y.Tanrikulu, B.Krüger, E.Proschak. The holistic integration of virtual screening in drug discovery. Drug Discov Today. 2013;18:358–364. doi:10.1016/j.drudis.2013.01.007.
-
(2013)
Drug Discov Today
, vol.18
, pp. 358-364
-
-
Tanrikulu, Y.1
Krüger, B.2
Proschak, E.3
-
44
-
-
84874298502
-
How far can virtual screening take us in drug discovery?
-
S.Kar, K.Roy. How far can virtual screening take us in drug discovery? Expert Opin Drug Discov. 2013;8:245–261. doi:10.1517/17460441.2013.761204.
-
(2013)
Expert Opin Drug Discov
, vol.8
, pp. 245-261
-
-
Kar, S.1
Roy, K.2
-
45
-
-
84884237765
-
Hit identification and optimization in virtual screening: practical recommendations based on a critical literature analysis
-
T.Zhu, S.Cao, P.-C.Su, et al. Hit identification and optimization in virtual screening: practical recommendations based on a critical literature analysis. J Med Chem. 2013;56:6560–6572. doi:10.1021/jm301916b.
-
(2013)
J Med Chem
, vol.56
, pp. 6560-6572
-
-
Zhu, T.1
Cao, S.2
Su, P.-C.3
-
46
-
-
84908251020
-
Discovery of inhibitors of Schistosoma mansoni HDAC8 by combining homology modeling, virtual screening, and in vitro validation
-
S.Kannan, J.Melesina, A.-T.Hauser, et al. Discovery of inhibitors of Schistosoma mansoni HDAC8 by combining homology modeling, virtual screening, and in vitro validation. J Chem Inf Model. 2014;54:3005–3019. doi:10.1021/ci5004653.
-
(2014)
J Chem Inf Model
, vol.54
, pp. 3005-3019
-
-
Kannan, S.1
Melesina, J.2
Hauser, A.-T.3
-
47
-
-
84878747400
-
3-oxoacyl-ACP reductase from Schistosoma japonicum: integrated in silico-in vitro strategy for discovering antischistosomal lead compounds
-
J.Liu, D.Dyer, J.Wang, et al. 3-oxoacyl-ACP reductase from Schistosoma japonicum: integrated in silico-in vitro strategy for discovering antischistosomal lead compounds. PLoS One. 2013;8:e64984. doi:10.1371/journal.pone.0064984.
-
(2013)
PLoS One
, vol.8
, pp. e64984
-
-
Liu, J.1
Dyer, D.2
Wang, J.3
-
48
-
-
84878432195
-
Aldose reductase from Schistosoma japonicum: crystallization and structure-based inhibitor screening for discovering antischistosomal lead compounds
-
J.Liu, D.H.Dyer, J.Cheng, et al. Aldose reductase from Schistosoma japonicum: crystallization and structure-based inhibitor screening for discovering antischistosomal lead compounds. Parasit Vectors. 2013;6:1–10. doi:10.1186/1756-3305-6-162.
-
(2013)
Parasit Vectors
, vol.6
, pp. 1-10
-
-
Liu, J.1
Dyer, D.H.2
Cheng, J.3
-
49
-
-
77957235318
-
Discovery of new inhibitors of Schistosoma mansoni PNP by pharmacophore-based virtual screening
-
M.P.Postigo, R.V.C.Guido, G.Oliva, et al. Discovery of new inhibitors of Schistosoma mansoni PNP by pharmacophore-based virtual screening. J Chem Inf Model. 2010;50:1693–1705. doi:10.1021/ci100128k.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1693-1705
-
-
Postigo, M.P.1
Guido, R.V.C.2
Oliva, G.3
-
51
-
-
84929752832
-
Target-based molecular modeling strategies for schistosomiasis drug discovery
-
L.G.Ferreira, G.Oliva, A.D.Andricopulo. Target-based molecular modeling strategies for schistosomiasis drug discovery. Future Med Chem. 2015;7:753–764. doi:10.4155/fmc.15.21.
-
(2015)
Future Med Chem
, vol.7
, pp. 753-764
-
-
Ferreira, L.G.1
Oliva, G.2
Andricopulo, A.D.3
-
52
-
-
84911401229
-
Structure-based virtual screening for drug discovery: principles, applications and recent advances
-
E.Lionta, G.Spyrou, D.K.Vassilatis, et al. Structure-based virtual screening for drug discovery: principles, applications and recent advances. Curr Top Med Chem. 2014;14:1923–1938. doi:10.2174/1568026614666140929124445.
-
(2014)
Curr Top Med Chem
, vol.14
, pp. 1923-1938
-
-
Lionta, E.1
Spyrou, G.2
Vassilatis, D.K.3
-
53
-
-
84946045336
-
The RCSB Protein Data Bank: views of structural biology for basic and applied research and education
-
P.W.Rose, A.Prlić, C.Bi, et al. The RCSB Protein Data Bank: views of structural biology for basic and applied research and education. Nucleic Acids Res. 2015;43:D345–D356. doi:10.1093/nar/gku1214.
-
(2015)
Nucleic Acids Res
, vol.43
, pp. D345-D356
-
-
Rose, P.W.1
Prlić, A.2
Bi, C.3
-
54
-
-
84938316204
-
Molecular docking and structure-based drug design strategies
-
L.Ferreira, R.dos Santos, G.Oliva, et al. Molecular docking and structure-based drug design strategies. Molecules. 2015;20:13384–13421. doi:10.3390/molecules200713384.
-
(2015)
Molecules
, vol.20
, pp. 13384-13421
-
-
Ferreira, L.1
dos Santos, R.2
Oliva, G.3
-
55
-
-
84940720324
-
Receptor-based virtual screening protocol for drug discovery
-
N.M.F.S.A.Cerqueira, D.Gesto, E.F.Oliveira, et al. Receptor-based virtual screening protocol for drug discovery. Arch Biochem Biophys. 2015;582:56–67. doi:10.1016/j.abb.2015.05.011.
-
(2015)
Arch Biochem Biophys
, vol.582
, pp. 56-67
-
-
Cerqueira, N.M.F.S.A.1
Gesto, D.2
Oliveira, E.F.3
-
56
-
-
84878782605
-
Methods and applications of structure based pharmacophores in drug discovery
-
S.Pirhadi, F.Shiri, J.B.Ghasemi. Methods and applications of structure based pharmacophores in drug discovery. Curr Top Med Chem. 2013;13:1036–1047. doi:10.2174/1568026611313090006.
-
(2013)
Curr Top Med Chem
, vol.13
, pp. 1036-1047
-
-
Pirhadi, S.1
Shiri, F.2
Ghasemi, J.B.3
-
57
-
-
79957946803
-
Pharmacophore modelling: a forty year old approach and its modern synergies
-
F.Caporuscio, A.Tafi. Pharmacophore modelling: a forty year old approach and its modern synergies. Curr Med Chem. 2011;18:2543–2553. doi:10.2174/092986711795933669.
-
(2011)
Curr Med Chem
, vol.18
, pp. 2543-2553
-
-
Caporuscio, F.1
Tafi, A.2
-
58
-
-
84913529807
-
Recent approaches to chemical discovery and development against malaria and the neglected tropical diseases human african trypanosomiasis and schistosomiasis
-
M.Njoroge, N.M.Njuguna, P.Mutai, et al. Recent approaches to chemical discovery and development against malaria and the neglected tropical diseases human african trypanosomiasis and schistosomiasis. Chem Rev. 2014;114:11138–11163. doi:10.1021/cr500098f.
-
(2014)
Chem Rev
, vol.114
, pp. 11138-11163
-
-
Njoroge, M.1
Njuguna, N.M.2
Mutai, P.3
-
59
-
-
84922256583
-
In silico repositioning-chemogenomics strategy identifies new drugs with potential activity against multiple life stages of Schistosoma mansoni
-
B.J.Neves, R.C.Braga, J.C.B.Bezerra, et al. In silico repositioning-chemogenomics strategy identifies new drugs with potential activity against multiple life stages of Schistosoma mansoni. PLoS Negl Trop Dis. 2015;9:e3435. doi:10.1371/journal.pntd.0003435.•• Example of state-of-the-art strategy for drug repurposing.
-
(2015)
PLoS Negl Trop Dis
, vol.9
, pp. e3435
-
-
Neves, B.J.1
Braga, R.C.2
Bezerra, J.C.B.3
-
60
-
-
79956024935
-
State-of-the-art in ligand-based virtual screening
-
P.Ripphausen, B.Nisius, J.Bajorath. State-of-the-art in ligand-based virtual screening. Drug Discov Today. 2011;16:372–376. doi:10.1016/j.drudis.2011.02.011.
-
(2011)
Drug Discov Today
, vol.16
, pp. 372-376
-
-
Ripphausen, P.1
Nisius, B.2
Bajorath, J.3
-
61
-
-
84957436465
-
An overview of molecular fingerprint similarity search in virtual screening
-
I.Muegge, P.Mukherjee. An overview of molecular fingerprint similarity search in virtual screening. Expert Opin Drug Discov. 2015;11:1–12 doi:10.1517/17460441.2016.1117070.
-
(2015)
Expert Opin Drug Discov
, vol.11
, pp. 1-12
-
-
Muegge, I.1
Mukherjee, P.2
-
62
-
-
84927730179
-
Molecular fingerprint similarity search in virtual screening
-
A.Cereto-Massagué, M.J.Ojeda, C.Valls, et al. Molecular fingerprint similarity search in virtual screening. Methods. 2015;71:58–63. doi:10.1016/j.ymeth.2014.08.005.
-
(2015)
Methods
, vol.71
, pp. 58-63
-
-
Cereto-Massagué, A.1
Ojeda, M.J.2
Valls, C.3
-
63
-
-
84927745229
-
Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling
-
A.Vuorinen, D.Schuster. Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling. Methods. 2015;71:113–134. doi:10.1016/j.ymeth.2014.10.013.
-
(2015)
Methods
, vol.71
, pp. 113-134
-
-
Vuorinen, A.1
Schuster, D.2
-
64
-
-
84906788164
-
Shape-based virtual screening with volumetric aligned molecular shapes
-
D.R.Koes, C.J.Camacho. Shape-based virtual screening with volumetric aligned molecular shapes. J Comput Chem. 2014;35:1824–1834. doi:10.1002/jcc.v35.25.
-
(2014)
J Comput Chem
, vol.35
, pp. 1824-1834
-
-
Koes, D.R.1
Camacho, C.J.2
-
65
-
-
61349117968
-
The importance of discerning shape in molecular pharmacology
-
S.Kortagere, M.D.Krasowski, S.Ekins. The importance of discerning shape in molecular pharmacology. Trends Pharmacol Sci. 2009;30:138–147. doi:10.1016/j.tips.2008.12.001.
-
(2009)
Trends Pharmacol Sci
, vol.30
, pp. 138-147
-
-
Kortagere, S.1
Krasowski, M.D.2
Ekins, S.3
-
67
-
-
84899881824
-
QSAR modeling: where have you been? Where are you going to?
-
A.Cherkasov, E.N.Muratov, D.Fourches, et al. QSAR modeling: where have you been? Where are you going to? J Med Chem. 2014;57:4977–5010. doi:10.1021/jm401509e.• Perspectives of QSAR evolution.
-
(2014)
J Med Chem
, vol.57
, pp. 4977-5010
-
-
Cherkasov, A.1
Muratov, E.N.2
Fourches, D.3
-
68
-
-
0035478854
-
Random forests
-
L.Breiman. Random forests. Mach Learn. 2001;45:5–32. doi:10.1023/A:1010933404324.
-
(2001)
Mach Learn
, vol.45
, pp. 5-32
-
-
Breiman, L.1
-
70
-
-
77954700753
-
Per aspera ad astra: application of Simplex QSAR approach in antiviral research
-
E.N.Muratov, A.G.Artemenko, E.V.Varlamova, et al. Per aspera ad astra: application of Simplex QSAR approach in antiviral research. Future Med Chem. 2010;2:1205–1226. doi:10.4155/fmc.10.194.
-
(2010)
Future Med Chem
, vol.2
, pp. 1205-1226
-
-
Muratov, E.N.1
Artemenko, A.G.2
Varlamova, E.V.3
-
71
-
-
68749093790
-
Histone deacetylase inhibitors induce apoptosis, histone hyperacetylation and up-regulation of gene transcription in Schistosoma mansoni
-
F.Dubois, S.Caby, F.Oger, et al. Histone deacetylase inhibitors induce apoptosis, histone hyperacetylation and up-regulation of gene transcription in Schistosoma mansoni. Mol Biochem Parasitol. 2009;168:7–15. doi:10.1016/j.molbiopara.2009.06.001.
-
(2009)
Mol Biochem Parasitol
, vol.168
, pp. 7-15
-
-
Dubois, F.1
Caby, S.2
Oger, F.3
-
72
-
-
84884685624
-
Structural basis for the inhibition of histone deacetylase 8 (HDAC8), a key epigenetic player in the blood fluke Schistosoma mansoni
-
M.Marek, S.Kannan, A.-T.Hauser, et al. Structural basis for the inhibition of histone deacetylase 8 (HDAC8), a key epigenetic player in the blood fluke Schistosoma mansoni. PLoS Pathog. 2013;9:e1003645. doi:10.1371/journal.ppat.1003645.
-
(2013)
PLoS Pathog
, vol.9
, pp. e1003645
-
-
Marek, M.1
Kannan, S.2
Hauser, A.-T.3
-
73
-
-
84862027743
-
Recognizing pitfalls in virtual screening: a critical review
-
T.Scior, A.Bender, G.Tresadern, et al. Recognizing pitfalls in virtual screening: a critical review. J Chem Inf Model. 2012;52:867–881. doi:10.1021/ci200321u.• A concise description of problems, shortcomings, failures, and technical traps of VS methods.
-
(2012)
J Chem Inf Model
, vol.52
, pp. 867-881
-
-
Scior, T.1
Bender, A.2
Tresadern, G.3
-
74
-
-
84903739566
-
Virtual screening strategies in medicinal chemistry: the state of the art and current challenges
-
R.C.Braga, V.M.Alves, A.C.Silva, et al. Virtual screening strategies in medicinal chemistry: the state of the art and current challenges. Curr Top Med Chem. 2014;14:1899–1912. doi:10.2174/1568026614666140929120749.•• State-of-the-art, challenges, and perspectives of VS strategies in medicinal chemistry.
-
(2014)
Curr Top Med Chem
, vol.14
, pp. 1899-1912
-
-
Braga, R.C.1
Alves, V.M.2
Silva, A.C.3
-
75
-
-
80052841737
-
A quality alert and call for improved curation of public chemistry databases
-
A.J.Williams, S.Ekins. A quality alert and call for improved curation of public chemistry databases. Drug Discov Today. 2011;16:747–750. doi:10.1016/j.drudis.2011.07.007.
-
(2011)
Drug Discov Today
, vol.16
, pp. 747-750
-
-
Williams, A.J.1
Ekins, S.2
-
76
-
-
78049349961
-
Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research
-
D.Fourches, E.Muratov, A.Tropsha. Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research. J Chem Inf Model. 2010;50:1189–1204. doi:10.1021/ci100176x.• Handbook of chemical data curation.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1189-1204
-
-
Fourches, D.1
Muratov, E.2
Tropsha, A.3
-
78
-
-
77950571108
-
New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
-
J.B.Baell, G.A.Holloway. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J Med Chem. 2010;53:2719–2740. doi:10.1021/jm901137j.•• Importance of PAINS in drug discovery.
-
(2010)
J Med Chem
, vol.53
, pp. 2719-2740
-
-
Baell, J.B.1
Holloway, G.A.2
-
79
-
-
84876551083
-
Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods
-
C.-Y.Chang, M.-T.Hsu, E.X.Esposito, et al. Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods. J Chem Inf Model. 2013;53:958–971. doi:10.1021/ci4000536.
-
(2013)
J Chem Inf Model
, vol.53
, pp. 958-971
-
-
Chang, C.-Y.1
Hsu, M.-T.2
Esposito, E.X.3
-
80
-
-
84896922331
-
QSAR modeling of imbalanced high-throughput screening data in PubChem
-
A.V.Zakharov, M.L.Peach, M.Sitzmann, et al. QSAR modeling of imbalanced high-throughput screening data in PubChem. J Chem Inf Model. 2014;54:705–712. doi:10.1021/ci400737s.
-
(2014)
J Chem Inf Model
, vol.54
, pp. 705-712
-
-
Zakharov, A.V.1
Peach, M.L.2
Sitzmann, M.3
-
81
-
-
75149183709
-
Virtual screening of bioassay data
-
A.C.Schierz. Virtual screening of bioassay data. J Cheminform. 2009;1:21. doi:10.1186/1758-2946-1-21.
-
(2009)
J Cheminform
, vol.1
, pp. 21
-
-
Schierz, A.C.1
-
82
-
-
33750991346
-
Benchmarking sets for molecular docking
-
N.Huang, B.K.Shoichet, J.J.Irwin. Benchmarking sets for molecular docking. J Med Chem. 2006;49:6789–6801. doi:10.1021/jm0600592.•• Overview of docking approaches.
-
(2006)
J Med Chem
, vol.49
, pp. 6789-6801
-
-
Huang, N.1
Shoichet, B.K.2
Irwin, J.J.3
-
83
-
-
73349107775
-
The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening
-
T.Kalliokoski, H.S.Salo, M.Lahtela-Kakkonen, et al. The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening. J Chem Inf Model. 2009;49:2742–2748. doi:10.1021/ci900364w.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 2742-2748
-
-
Kalliokoski, T.1
Salo, H.S.2
Lahtela-Kakkonen, M.3
-
84
-
-
78649893079
-
Accommodating protein flexibility for structure-based drug design
-
J.-H.Lin. Accommodating protein flexibility for structure-based drug design. Curr Top Med Chem. 2011;11:171–178. doi:10.2174/156802611794863580.
-
(2011)
Curr Top Med Chem
, vol.11
, pp. 171-178
-
-
Lin, J.-H.1
-
85
-
-
78149495374
-
Molecular dynamics simulations of protein dynamics and their relevance to drug discovery
-
F.R.Salsbury. Molecular dynamics simulations of protein dynamics and their relevance to drug discovery. Curr Opin Pharmacol. 2010;10:738–744. doi:10.1016/j.coph.2010.09.016.
-
(2010)
Curr Opin Pharmacol
, vol.10
, pp. 738-744
-
-
Salsbury, F.R.1
-
86
-
-
84857446182
-
The future of molecular dynamics simulations in drug discovery
-
D.W.Borhani, D.E.Shaw. The future of molecular dynamics simulations in drug discovery. J Comput Aided Mol Des. 2012;26:15–26. doi:10.1007/s10822-011-9517-y.
-
(2012)
J Comput Aided Mol Des
, vol.26
, pp. 15-26
-
-
Borhani, D.W.1
Shaw, D.E.2
-
87
-
-
84942515430
-
Protein flexibility in docking-based virtual screening: discovery of novel lymphoid-specific tyrosine phosphatase inhibitors using multiple crystal structures
-
X.Hou, K.Li, X.Yu, et al. Protein flexibility in docking-based virtual screening: discovery of novel lymphoid-specific tyrosine phosphatase inhibitors using multiple crystal structures. J Chem Inf Model. 2015;55:1973–1983. doi:10.1021/acs.jcim.5b00344.
-
(2015)
J Chem Inf Model
, vol.55
, pp. 1973-1983
-
-
Hou, X.1
Li, K.2
Yu, X.3
-
88
-
-
79959780557
-
Software and resources for computational medicinal chemistry
-
C.Liao, M.Sitzmann, A.Pugliese, et al. Software and resources for computational medicinal chemistry. Future Med Chem. 2011;3:1057–1085. doi:10.4155/fmc.11.63.
-
(2011)
Future Med Chem
, vol.3
, pp. 1057-1085
-
-
Liao, C.1
Sitzmann, M.2
Pugliese, A.3
-
89
-
-
84879224111
-
Induced fit docking, and the use of QM/MM methods in docking
-
M.Xu, M.A.Lill. Induced fit docking, and the use of QM/MM methods in docking. Drug Discov Today Technol. 2013;10:e411–e418. doi:10.1016/j.ddtec.2013.02.003.
-
(2013)
Drug Discov Today Technol
, vol.10
-
-
Xu, M.1
Lill, M.A.2
-
90
-
-
84878798892
-
Assessing the performance of 3D pharmacophore models in virtual screening: how good are they?
-
R.C.Braga, C.H.Andrade. Assessing the performance of 3D pharmacophore models in virtual screening: how good are they? Curr Top Med Chem. 2013;13:1127–1138. doi:10.2174/1568026611313090010.
-
(2013)
Curr Top Med Chem
, vol.13
, pp. 1127-1138
-
-
Braga, R.C.1
Andrade, C.H.2
-
91
-
-
77956964002
-
Best practices for QSAR model development, validation, and exploitation
-
A.Tropsha. Best practices for QSAR model development, validation, and exploitation. Mol Inform. 2010;29:476–488. doi:10.1002/minf.201000061.
-
(2010)
Mol Inform
, vol.29
, pp. 476-488
-
-
Tropsha, A.1
-
92
-
-
0037364162
-
ADMET in silico modelling: towards prediction paradise?
-
H.van de Waterbeemd, E.Gifford. ADMET in silico modelling: towards prediction paradise? Nat Rev Drug Discov. 2003;2:192–204. doi:10.1038/nrd1032.
-
(2003)
Nat Rev Drug Discov
, vol.2
, pp. 192-204
-
-
van de Waterbeemd, H.1
Gifford, E.2
-
93
-
-
84944175922
-
Pred-hERG: a novel web-accessible computational tool for predicting cardiac toxicity
-
R.C.Braga, V.M.Alves, M.F.B.Silva, et al. Pred-hERG: a novel web-accessible computational tool for predicting cardiac toxicity. Mol Inform. 2015;34:698–701. doi:10.1002/minf.201500040.
-
(2015)
Mol Inform
, vol.34
, pp. 698-701
-
-
Braga, R.C.1
Alves, V.M.2
Silva, M.F.B.3
-
94
-
-
84929366158
-
Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds
-
V.M.Alves, E.Muratov, D.Fourches, et al. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds. Toxicol Appl Pharmacol. 2015;284:262–272. doi:10.1016/j.taap.2014.12.014.
-
(2015)
Toxicol Appl Pharmacol
, vol.284
, pp. 262-272
-
-
Alves, V.M.1
Muratov, E.2
Fourches, D.3
-
95
-
-
84871848412
-
-
London: Royal Society of Chemistry
-
H.Kubinyi. The changing landscape in drug discovery. In: Stroud RM, editor. Computational approaches to structure baseddrug design. London: Royal Society of Chemistry; 2007. p. 24–45.
-
(2007)
The changing landscape in drug discovery
-
-
Kubinyi, H.1
-
96
-
-
84879242302
-
Combination of ligand- and structure-based methods in virtual screening
-
M.N.Drwal, R.Griffith. Combination of ligand- and structure-based methods in virtual screening. Drug Discov Today Technol. 2013;10:e395–e401. doi:10.1016/j.ddtec.2013.02.002.
-
(2013)
Drug Discov Today Technol
, vol.10
-
-
Drwal, M.N.1
Griffith, R.2
-
97
-
-
84880256452
-
Virtual screening strategies in drug discovery: a critical review
-
A.Lavecchia, C.Di Giovanni. Virtual screening strategies in drug discovery: a critical review. Curr Med Chem. 2013;20:2839–2860. doi:10.2174/09298673113209990001.
-
(2013)
Curr Med Chem
, vol.20
, pp. 2839-2860
-
-
Lavecchia, A.1
Di Giovanni, C.2
-
98
-
-
84954529706
-
New vaccines for the world’s poorest people
-
P.J.Hotez, M.E.Bottazzi, U.Strych. New vaccines for the world’s poorest people. Annu Rev Med. 2016;67:405–417. doi:10.1146/annurev-med-051214-024241.
-
(2016)
Annu Rev Med
, vol.67
, pp. 405-417
-
-
Hotez, P.J.1
Bottazzi, M.E.2
Strych, U.3
-
99
-
-
84859899707
-
Existing and developing approaches for QSAR analysis of mixtures
-
E.N.Muratov, E.V.Varlamova, A.G.Artemenko, et al. Existing and developing approaches for QSAR analysis of mixtures. Mol Inform. 2012;31:202–221. doi:10.1002/minf.201100129.
-
(2012)
Mol Inform
, vol.31
, pp. 202-221
-
-
Muratov, E.N.1
Varlamova, E.V.2
Artemenko, A.G.3
-
100
-
-
84969226954
-
-
Available from:, Mar
-
Uniting to Combat NTDs. The London Declaration [Internet]; [cited 2016 Mar16]. Available from: http://unitingtocombatntds.org/resource/london-declaration
-
The London Declaration [Internet]
-
-
|