-
2
-
-
4344668661
-
Drug repositioning: Identifying and developing new uses for existing drugs
-
Ashburn TT, Thor KB. Drug repositioning: Identifying and developing new uses for existing drugs. Nat. Rev. Drug Discov. 3(8), 673-683 (2004).
-
(2004)
Nat. Rev. Drug Discov.
, vol.3
, Issue.8
, pp. 673-683
-
-
Ashburn, T.T.1
Thor, K.B.2
-
3
-
-
84873076688
-
In silico drug repositioning-what we need to know
-
Liu Z, Fang H, Reagan K et al. In silico drug repositioning-what we need to know. Drug Discov. Today 18(3-4), 110-115 (2013).
-
(2013)
Drug Discov. Today
, vol.18
, Issue.3-4
, pp. 110-115
-
-
Liu, Z.1
Fang, H.2
Reagan, K.3
-
4
-
-
84875459651
-
Computational drug repositioning: From data to therapeutics
-
Hurle MR, Yang L, Xie Q, Rajpal DK, Sanseau P, Agarwal P. Computational drug repositioning: From data to therapeutics. Clin. Pharmacol. Ther. 93(4), 335-341 (2013).
-
(2013)
Clin. Pharmacol. Ther.
, vol.93
, Issue.4
, pp. 335-341
-
-
Hurle, M.R.1
Yang, L.2
Xie, Q.3
Rajpal, D.K.4
Sanseau, P.5
Agarwal, P.6
-
5
-
-
84862795414
-
Structure-based virtual screening for drug discovery: A problem-centric review
-
Cheng T, Li Q, Zhou Z, Wang Y, Bryant SH. Structure-based virtual screening for drug discovery: A problem-centric review. AAPS J. 14(1), 133-141 (2012).
-
(2012)
AAPS J.
, vol.14
, Issue.1
, pp. 133-141
-
-
Cheng, T.1
Li, Q.2
Zhou, Z.3
Wang, Y.4
Bryant, S.H.5
-
6
-
-
8844263008
-
Docking and scoring in virtual screening for drug discovery: Methods and applications
-
Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring in virtual screening for drug discovery: Methods and applications. Nat. Rev. Drug Discov. 3(11), 935-949 (2004).
-
(2004)
Nat. Rev. Drug Discov.
, vol.3
, Issue.11
, pp. 935-949
-
-
Kitchen, D.B.1
Decornez, H.2
Furr, J.R.3
Bajorath, J.4
-
7
-
-
84882599736
-
Identification of proapoptopic, anti-inflammatory, anti-proliferative, anti-invasive and anti-Angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis
-
Bhattacharjee B, Chatterjee J. Identification of proapoptopic, anti-inflammatory, anti-proliferative, anti-invasive and anti-Angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis. Asian Pac. J. Cancer Prev. 14(6), 3735-3742 (2013).
-
(2013)
Asian Pac. J. Cancer Prev.
, vol.14
, Issue.6
, pp. 3735-3742
-
-
Bhattacharjee, B.1
Chatterjee, J.2
-
8
-
-
79953212647
-
ReverseScreen3D: A structure-based ligand matching method to identify protein targets
-
Kinnings SL, Jackson RM. ReverseScreen3D: A structure-based ligand matching method to identify protein targets. J. Chem. Inf. Model. 51(3), 624-634 (2011).
-
(2011)
J. Chem. Inf. Model.
, vol.51
, Issue.3
, pp. 624-634
-
-
Kinnings, S.L.1
Jackson, R.M.2
-
9
-
-
77954264038
-
PharmMapper server: A web server for potential drug target identification using pharmacophore mapping approach
-
Liu X, Ouyang S, Yu B et al. PharmMapper server: A web server for potential drug target identification using pharmacophore mapping approach. Nucleic Acids Res. 38, W609-W614 (2010).
-
(2010)
Nucleic Acids Res.
, vol.38
-
-
Liu, X.1
Ouyang, S.2
Yu, B.3
-
10
-
-
78651287426
-
DrugBank 3.0: A comprehensive resource for 'omics' research on drugs
-
Knox C, Law V, Jewison T et al. DrugBank 3.0: A comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 39(D1), D1035-D1041 (2011).
-
(2011)
Nucleic Acids Res.
, vol.39
, Issue.1
-
-
Knox, C.1
Law, V.2
Jewison, T.3
-
11
-
-
40549130652
-
PDTD: A web-Accessible protein database for drug target identification
-
Gao Z, Li H, Zhang H et al. PDTD: A web-Accessible protein database for drug target identification. BMC Bioinformatics 9, 104 (2008).
-
(2008)
BMC Bioinformatics
, vol.9
, pp. 104
-
-
Gao, Z.1
Li, H.2
Zhang, H.3
-
12
-
-
33747829590
-
TarFisDock: A web server for identifying drug targets with docking approach
-
Li H, Gao Z, Kang L et al. TarFisDock: A web server for identifying drug targets with docking approach. Nucl. Acids Res. 34, W219-W224 (2006).
-
(2006)
Nucl. Acids Res.
, vol.34
-
-
Li, H.1
Gao, Z.2
Kang, L.3
-
13
-
-
78149249050
-
Identification of attractive drug targets in neglected-disease pathogens using an in silico approach
-
Crowther GJ, Shanmugam D, Carmona SJ et al. Identification of attractive drug targets in neglected-disease pathogens using an in silico approach. PLoS Negl. Trop. Dis. 4(8), e804 (2010).
-
(2010)
PLoS Negl. Trop. Dis.
, vol.4
, Issue.8
-
-
Crowther, G.J.1
Shanmugam, D.2
Carmona, S.J.3
-
14
-
-
84859267371
-
Therapeutic target database update 2012: A resource for facilitating target-oriented drug discovery
-
Zhu F, Shi Z, Qin C et al. Therapeutic target database update 2012: A resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 40(D1), D1128-D1136 (2012).
-
(2012)
Nucleic Acids Res.
, vol.40
, Issue.1
-
-
Zhu, F.1
Shi, Z.2
Qin, C.3
-
15
-
-
33646228824
-
Sc-PDB: An Annotated database of druggable binding sites from the protein data bank
-
Kellenberger E, Muller P, Schalon C, Bret G, Foata N, Rognan D. sc-PDB: An Annotated database of druggable binding sites from the protein data bank. J. Chem. Inf. Model. 46(2), 717-727 (2006).
-
(2006)
J. Chem. Inf. Model.
, vol.46
, Issue.2
, pp. 717-727
-
-
Kellenberger, E.1
Muller, P.2
Schalon, C.3
Bret, G.4
Foata, N.5
Rognan, D.6
-
17
-
-
33750555073
-
An iterative knowledge-based scoring function to predict protein-ligand interactions: I derivation of the interaction potentials
-
Huang SY, Zou X. An iterative knowledge-based scoring function to predict protein-ligand interactions: I. derivation of the interaction potentials. J. Comput. Chem. 27(15), 1866-1875 (2006).
-
(2006)
J. Comput. Chem.
, vol.27
, Issue.15
, pp. 1866-1875
-
-
Huang, S.Y.1
Zou, X.2
-
18
-
-
79953286431
-
An inverse docking approach for identifying new potential anti-cancer targets
-
Grinter SZ, Liang Y, Huang S-Y, Hyder SM, Zou X. An inverse docking approach for identifying new potential anti-cancer targets. J. Mol. Graph. Model. 29(6), 795-799 (2011).
-
(2011)
J. Mol. Graph. Model.
, vol.29
, Issue.6
, pp. 795-799
-
-
Grinter, S.Z.1
Liang, Y.2
Huang, S.-Y.3
Hyder, S.M.4
Zou, X.5
-
19
-
-
0035342428
-
Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule
-
Chen YZ, Zhi DG. Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule. Proteins 43(2), 217-226 (2001).
-
(2001)
Proteins
, vol.43
, Issue.2
, pp. 217-226
-
-
Chen, Y.Z.1
Zhi, D.G.2
-
20
-
-
0035217619
-
Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach
-
Chen YZ, Ung CY. Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach. J. Mol. Graph. Mod. 20(3), 199-218 (2001).
-
(2001)
J. Mol. Graph. Mod.
, vol.20
, Issue.3
, pp. 199-218
-
-
Chen, Y.Z.1
Ung, C.Y.2
-
21
-
-
0036052443
-
Computer automated prediction of putative therapeutic and toxicity protein targets of bioactive compounds from chinese medicinal plants
-
Chen YZ, Ung CY. Computer automated prediction of putative therapeutic and toxicity protein targets of bioactive compounds from chinese medicinal plants. Am. J. Chin. Med. 30(1), 139-154 (2002).
-
(2002)
Am. J. Chin. Med.
, vol.30
, Issue.1
, pp. 139-154
-
-
Chen, Y.Z.1
Ung, C.Y.2
-
22
-
-
84882639480
-
VinaMPI: Facilitating multiple receptor high-Throughput virtual docking on high-performance computers
-
Ellingson SR, Smith JC, Baudry J. VinaMPI: Facilitating multiple receptor high-Throughput virtual docking on high-performance computers. J. Comput. Chem. 34(25), 2212-2221 (2013).
-
(2013)
J. Comput. Chem.
, vol.34
, Issue.25
, pp. 2212-2221
-
-
Ellingson, S.R.1
Smith, J.C.2
Baudry, J.3
-
23
-
-
70349932423
-
Autodock4 and AutoDockTools4: Automated docking with selective receptor flexiblity
-
Morris GM, Huey R, Lindstrom W et al. Autodock4 and AutoDockTools4: Automated docking with selective receptor flexiblity. J. Comp. Chem. 30(16), 2785-2791 (2009).
-
(2009)
J. Comp. Chem.
, vol.30
, Issue.16
, pp. 2785-2791
-
-
Morris, G.M.1
Huey, R.2
Lindstrom, W.3
-
24
-
-
80052148863
-
A comparative reverse docking strategy to identify potential antineoplastic targets of tea functional components and binding mode
-
Zheng R, Chen T, Lu T. A comparative reverse docking strategy to identify potential antineoplastic targets of tea functional components and binding mode. Int. J. Mol. Sci. 12(8), 5200-5212 (2011).
-
(2011)
Int. J. Mol. Sci.
, vol.12
, Issue.8
, pp. 5200-5212
-
-
Zheng, R.1
Chen, T.2
Lu, T.3
-
25
-
-
84864987097
-
Target fishing and docking studies of the novel derivatives of arylaminopyridines with potential anticancer activity
-
Erić S, Ke S, Barata T, et al. Target fishing and docking studies of the novel derivatives of arylaminopyridines with potential anticancer activity. Bioorg. Med. Chem. 20(17), 5220-5228 (2012).
-
(2012)
Bioorg. Med. Chem.
, vol.20
, Issue.17
, pp. 5220-5228
-
-
Erić, S.1
Ke, S.2
Barata, T.3
-
26
-
-
33748189789
-
Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: Reverse docking, enzymatic assay, and x-ray crystallography validation
-
Cai J, Han C, Hu T et al. Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: Reverse docking, enzymatic assay, and x-ray crystallography validation. Protein Sci. 15(9), 2071-2081 (2006).
-
(2006)
Protein Sci.
, vol.15
, Issue.9
, pp. 2071-2081
-
-
Cai, J.1
Han, C.2
Hu, T.3
-
27
-
-
84861189353
-
Inverse virtual screening allows the discovery of the biological activity of natural compounds
-
Lauro G, Masullo M, Piacente S, Riccio R, Bifulco G. Inverse virtual screening allows the discovery of the biological activity of natural compounds. Bioorg. Med. Chem. 20(11), 3596-3602 (2012).
-
(2012)
Bioorg. Med. Chem.
, vol.20
, Issue.11
, pp. 3596-3602
-
-
Lauro, G.1
Masullo, M.2
Piacente, S.3
Riccio, R.4
Bifulco, G.5
-
28
-
-
45749117025
-
Ranking targets in structure-based virtual screening of three-dimensional protein libraries: Methods and problems
-
Kellenberger E, Foata N, Rognan D. Ranking targets in structure-based virtual screening of three-dimensional protein libraries: Methods and problems. J. Chem. Inf. Model. 48(5), 1014-1025 (2008).
-
(2008)
J. Chem. Inf. Model.
, vol.48
, Issue.5
, pp. 1014-1025
-
-
Kellenberger, E.1
Foata, N.2
Rognan, D.3
-
29
-
-
33750712502
-
In silico-guided target identification of a scaffold-focused library 1 35-Triazepan-26-diones as novel phospholipase A2 inhibitors
-
Muller P, Lena G, Boilard E et al In silico-guided target identification of a scaffold-focused library: 1,3,5-Triazepan-2,6-diones as novel phospholipase A2 inhibitors. J. Med. Chem. 49(23), 6768-6778 (2006).
-
(2006)
J Med Chem
, vol.49
, Issue.23
, pp. 6768-6778
-
-
Muller, P.1
Lena, G.2
Boilard, E.3
-
30
-
-
0035865951
-
Design, docking, and evaluation of multiple libraries against multiple targets
-
Lamb ML, Burdick KW, Toba S et al. Design, docking, and evaluation of multiple libraries against multiple targets. Proteins 42(3), 296-318 (2001).
-
(2001)
Proteins
, vol.42
, Issue.3
, pp. 296-318
-
-
Lamb, M.L.1
Burdick, K.W.2
Toba, S.3
-
31
-
-
0038798604
-
Nuclear hormone receptor targeted virtual screening
-
Schapira M, Abagyan R, Totrov M. Nuclear hormone receptor targeted virtual screening. J. Med. Chem. 46(14), 3045-3059 (2003).
-
(2003)
J. Med. Chem.
, vol.46
, Issue.14
, pp. 3045-3059
-
-
Schapira, M.1
Abagyan, R.2
Totrov, M.3
-
32
-
-
1542286205
-
Recovering the true targets of specific ligands by virtual screening of the protein data bank
-
Paul N, Kellenberger E, Bret G, Müller P, Rognan, D. Recovering the true targets of specific ligands by virtual screening of the protein data bank. Proteins 54(4), 671-680 (2004).
-
(2004)
Proteins
, vol.54
, Issue.4
, pp. 671-680
-
-
Paul, N.1
Kellenberger, E.2
Bret, G.3
Müller, P.4
Rognan, D.5
-
33
-
-
84872523213
-
Clarifying off-Target effects for torcetrapib using network pharmacology and reverse docking approach
-
Fan S, Geng Q, Pan Z et al. Clarifying off-Target effects for torcetrapib using network pharmacology and reverse docking approach. BMC Syst. Biol. 6, 152 (2012).
-
(2012)
BMC Syst. Biol.
, vol.6
, pp. 152
-
-
Fan, S.1
Geng, Q.2
Pan, Z.3
-
34
-
-
36048962439
-
Inverse in silico screening for identification of kinase inhibitor targets
-
Zahler S, Tietze S, Totzke F et al. Inverse in silico screening for identification of kinase inhibitor targets. Chem. Biol. 14(11), 1207-1214 (2007).
-
(2007)
Chem. Biol.
, vol.14
, Issue.11
, pp. 1207-1214
-
-
Zahler, S.1
Tietze, S.2
Totzke, F.3
-
35
-
-
84877930474
-
Large-scale reverse docking profiles and their applications
-
Lee M, Kim D. Large-scale reverse docking profiles and their applications. BMC Bioinformatics 13(Suppl. 17), S6 (2012).
-
(2012)
BMC Bioinformatics
, vol.13
, Issue.17
-
-
Lee, M.1
Kim, D.2
-
36
-
-
82355186340
-
DrugPred: A structure-based approach to predict protein druggability developed using an extensive nonredundant data set
-
Krasowski A, Muthas D, Sarkar A, Schmitt S, Brenk R. DrugPred: A structure-based approach to predict protein druggability developed using an extensive nonredundant data set. J. Chem. Inf. Model. 51(11), 2829-2842 (2011).
-
(2011)
J. Chem. Inf. Model.
, vol.51
, Issue.11
, pp. 2829-2842
-
-
Krasowski, A.1
Muthas, D.2
Sarkar, A.3
Schmitt, S.4
Brenk, R.5
-
37
-
-
0025259313
-
Methods for assessing the statistical significance of molecular sequence features by using general scoring schemes
-
Karlin S, Altschul SF. Methods for assessing the statistical significance of molecular sequence features by using general scoring schemes. Proc. Natl Acad. Sci. USA 87(6), 2264-2268 (1990).
-
(1990)
Proc. Natl Acad. Sci. USA
, vol.87
, Issue.6
, pp. 2264-2268
-
-
Karlin, S.1
Altschul, S.F.2
-
38
-
-
70049093487
-
The feasibility of application of reverse docking method to the selectivity studies of protein kinase inhibitors
-
Liu TL, Xie HZ, Wei YQ, Yang SY. The feasibility of application of reverse docking method to the selectivity studies of protein kinase inhibitors. Yao. Xue. Xue. Bao. 44(7), 758-763 (2009).
-
(2009)
Yao. Xue. Xue. Bao.
, vol.44
, Issue.7
, pp. 758-763
-
-
Liu, T.L.1
Xie, H.Z.2
Wei, Y.Q.3
Yang, S.Y.4
-
39
-
-
59449090758
-
Improving accuracy and efficiency of blind protein-ligand docking by focusing on predicted binding sites
-
Ghersi D, Sanchez R. Improving accuracy and efficiency of blind protein-ligand docking by focusing on predicted binding sites. Proteins 74(2), 417-424 (2009).
-
(2009)
Proteins
, vol.74
, Issue.2
, pp. 417-424
-
-
Ghersi, D.1
Sanchez, R.2
-
41
-
-
80053512597
-
Open Babel an open chemical toolbox
-
O'Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR. Open Babel: An open chemical toolbox. J. Cheminform. 3, 33 (2011).
-
(2011)
J. Cheminform.
, vol.3
, Issue.33
-
-
O'Boyle, N.M.1
Banck, M.2
James, C.A.3
Morley, C.4
Vandermeersch, T.5
Hutchison, G.R.6
-
42
-
-
33749260698
-
A critical assessment of docking programs and scoring functions
-
Warren GL, Andrews CW, Capelli A-M et al. A critical assessment of docking programs and scoring functions. J. Med. Chem. 49(20), 5912-5931 (2006).
-
(2006)
J. Med. Chem.
, vol.49
, Issue.20
, pp. 5912-5931
-
-
Warren, G.L.1
Andrews, C.W.2
Capelli, A.-M.3
-
43
-
-
77957898063
-
Scoring functions for protein-ligand docking: Recent advances and future directions
-
Huang SY, Grinter SZ, Zou X. Scoring functions for protein-ligand docking: Recent advances and future directions. Phys. Chem. Chem. Phys. 12(40), 12899-12908 (2010).
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, Issue.40
, pp. 12899-12908
-
-
Huang, S.Y.1
Grinter, S.Z.2
Zou, X.3
-
44
-
-
84864453939
-
IdTarget: A web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-And-conquer docking approach
-
Wang JC, Chu PY, Chen CM, Lin JH. idTarget: A web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-And-conquer docking approach. Nucleic Acids Res. 40, W393-W399 (2012).
-
(2012)
Nucleic Acids Res.
, vol.40
-
-
Wang, J.C.1
Chu, P.Y.2
Chen, C.M.3
Lin, J.H.4
-
45
-
-
33750991346
-
Benchmarking sets for molecular docking
-
Huang N, Stoichet BK, Irwin JJ. Benchmarking sets for molecular docking. J. Med. Chem. 49(23), 6789-6801 (2006).
-
(2006)
J. Med. Chem.
, vol.49
, Issue.23
, pp. 6789-6801
-
-
Huang, N.1
Stoichet, B.K.2
Irwin, J.J.3
-
46
-
-
84865214371
-
Surflex-Dock: Docking benchmarks and real-world application
-
Spitzer R, Jain AN. Surflex-Dock: Docking benchmarks and real-world application. J. Comput. Aided Mol. Des. 26(6), 687-699 (2012).
-
(2012)
J. Comput. Aided Mol. Des.
, vol.26
, Issue.6
, pp. 687-699
-
-
Spitzer, R.1
Jain, A.N.2
-
47
-
-
78649525086
-
Evaluation of various inverse docking schemes in multiple target identification
-
Hui-fang L, Qing S, Jian Z, Wei F. Evaluation of various inverse docking schemes in multiple target identification. J. Mol. Graph. Model. 29(3), 326-330 (2010).
-
(2010)
J. Mol. Graph. Model.
, vol.29
, Issue.3
, pp. 326-330
-
-
Hui-Fang, L.1
Qing, S.2
Jian, Z.3
Wei, F.4
|