-
2
-
-
33645972948
-
Servers for protein structure prediction
-
Fischer, D. (2006) Servers for protein structure prediction. Curr. Opin. Struct. Biol. 16, 178-182.
-
(2006)
Curr. Opin. Struct. Biol.
, vol.16
, pp. 178-182
-
-
Fischer, D.1
-
3
-
-
33646002994
-
Comparative modeling for protein structure prediction
-
Ginalski, K. (2006) Comparative modeling for protein structure prediction. Curr. Opin. Struct. Biol. 16, 172-177.
-
(2006)
Curr. Opin. Struct. Biol.
, vol.16
, pp. 172-177
-
-
Ginalski, K.1
-
4
-
-
0242362175
-
Comparative modeling in CASP5: Progress is evident, but alignment errors remain a significant hindrance
-
Venclovas, Č. (2003) Comparative modeling in CASP5: progress is evident, but alignment errors remain a significant hindrance. Proteins 53(Suppl 6), 380-388.
-
(2003)
Proteins
, vol.53
, Issue.SUPPL. 6
, pp. 380-388
-
-
Venclovas, Č.1
-
5
-
-
30344475200
-
Progress over the first decade of CASP experiments
-
Kryshtafovych, A., Venclovas, Č., Fidelis, K., and Moult, J. (2005) Progress over the first decade of CASP experiments. Proteins 61(Suppl 7), 225-236.
-
(2005)
Proteins
, vol.61
, Issue.SUPPL. 7
, pp. 225-236
-
-
Kryshtafovych, A.1
Venclovas, Č.2
Fidelis, K.3
Moult, J.4
-
6
-
-
0036606483
-
Principles of docking: An overview of search algorithms and a guide to scoring functions
-
Halperin, I., Ma, B., Wolfson, H., and Nussinov, R. (2002) Principles of docking: an overview of search algorithms and a guide to scoring functions. Proteins 47, 409-443.
-
(2002)
Proteins
, vol.47
, pp. 409-443
-
-
Halperin, I.1
Ma, B.2
Wolfson, H.3
Nussinov, R.4
-
7
-
-
8844263008
-
Docking and scoring in virtual screening for drug discovery: Methods and applications
-
Kitchen, D.B., Decornez, H., Furr, J.R., and Bajorath, J. (2004) Docking and scoring in virtual screening for drug discovery: methods and applications. Nat. Rev. Drug Discov. 3, 935-949.
-
(2004)
Nat. Rev. Drug Discov.
, vol.3
, pp. 935-949
-
-
Kitchen, D.B.1
Decornez, H.2
Furr, J.R.3
Bajorath, J.4
-
8
-
-
14044262243
-
Docking: Successes and challenges
-
Mohan, V., Gibbs, A.C., Cummings, M.D., Jaeger, E.P., and DesJarlais, R.L. (2005) Docking: successes and challenges. Curr. Pharm. Des. 11, 323-333.
-
(2005)
Curr. Pharm. Des.
, vol.11
, pp. 323-333
-
-
Mohan, V.1
Gibbs, A.C.2
Cummings, M.D.3
Jaeger, E.P.4
DesJarlais, R.L.5
-
9
-
-
0035416126
-
High-throughput docking for lead generation
-
Abagyan, R. and Totrov, M. (2001) High-throughput docking for lead generation. Curr. Opin. Chem. Biol. 5, 375-382.
-
(2001)
Curr. Opin. Chem. Biol.
, vol.5
, pp. 375-382
-
-
Abagyan, R.1
Totrov, M.2
-
10
-
-
0038460858
-
Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes
-
McGovern, S.L. and Shoichet, B.K. (2003) Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes. J. Med. Chem. 46, 2895-2907.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 2895-2907
-
-
McGovern, S.L.1
Shoichet, B.K.2
-
11
-
-
0142028937
-
Kinases, homology models, and high throughput docking
-
Diller, D.J. and Li, R. (2003) Kinases, homology models, and high throughput docking. J. Med. Chem. 46, 4638-4647.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 4638-4647
-
-
Diller, D.J.1
Li, R.2
-
12
-
-
1642581026
-
Performance of 3D-database molecular docking studies into homology models
-
Oshiro, C., Bradley, E.K., Eksterowicz, J., Evensen, E., Lamb, M.L., Lanctot, J.K., Putta, S., Stanton, R., and Grootenhuis, P.D. (2004) Performance of 3D-database molecular docking studies into homology models. J. Med. Chem. 47, 764-767.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 764-767
-
-
Oshiro, C.1
Bradley, E.K.2
Eksterowicz, J.3
Evensen, E.4
Lamb, M.L.5
Lanctot, J.K.6
Putta, S.7
Stanton, R.8
Grootenhuis, P.D.9
-
13
-
-
0037495033
-
Discovery of diverse thyroid hormone receptor antagonists by high-throughput docking
-
Schapira, M., Raaka, B.M., Das, S., Fan, L., Totrov, M., Zhou, Z., Wilson, S.R., Abagyan, R., and Samuels, H.H. (2003) Discovery of diverse thyroid hormone receptor antagonists by high-throughput docking. Proc. Natl. Acad. Sci. U. S. A. 100, 7354-7359.
-
(2003)
Proc. Natl. Acad. Sci. U. S. A.
, vol.100
, pp. 7354-7359
-
-
Schapira, M.1
Raaka, B.M.2
Das, S.3
Fan, L.4
Totrov, M.5
Zhou, Z.6
Wilson, S.R.7
Abagyan, R.8
Samuels, H.H.9
-
14
-
-
33244475355
-
Screening drug-like compounds by docking to homology models: A systematic study
-
Kairys, V., Fernandes, M.X., and Gilson, M.K. (2006) Screening drug-like compounds by docking to homology models: a systematic study. J. Chem. Inf. Model. 46, 365-379.
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 365-379
-
-
Kairys, V.1
Fernandes, M.X.2
Gilson, M.K.3
-
15
-
-
0035942522
-
Homology modeling using multiple molecular dynamics simulations and docking studies of the human androgen receptor ligand binding domain bound to testosterone and nonsteroidal ligands
-
Marhefka, C.A., Moore, B.M., 2nd, Bishop, T.C., Kirkovsky, L., Mukherjee, A., Dalton, J.T., and Miller, D.D. (2001) Homology modeling using multiple molecular dynamics simulations and docking studies of the human androgen receptor ligand binding domain bound to testosterone and nonsteroidal ligands. J. Med. Chem. 44, 1729-1740.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1729-1740
-
-
Marhefka, C.A.1
Moore II, B.M.2
Bishop, T.C.3
Kirkovsky, L.4
Mukherjee, A.5
Dalton, J.T.6
Miller, D.D.7
-
16
-
-
27444435580
-
Toward selective histone deacetylase inhibitor design: Homology modeling, docking studies, and molecular dynamics simulations of human class I histone deacetylases
-
Wang, D.F., Helquist, P., Wiech, N.L., and Wiest, O. (2005) Toward selective histone deacetylase inhibitor design: homology modeling, docking studies, and molecular dynamics simulations of human class I histone deacetylases. J. Med. Chem. 48, 6936-6947.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 6936-6947
-
-
Wang, D.F.1
Helquist, P.2
Wiech, N.L.3
Wiest, O.4
-
17
-
-
21044456863
-
Cinanserin is an inhibitor of the 3C-like proteinase of severe acute respiratory syndrome coronavirus and strongly reduces virus replication in vitro
-
Chen, L., Gui, C., Luo, X., Yang, Q., Gunther, S., Scandella, E., Drosten, C., Bai, D., He, X., Ludewig, B., Chen, J., Luo, H., Yang, Y., Yang, Y., Zou, J., Thiel, V., Chen, K., Shen, J., Shen, X., and Jiang, H. (2005) Cinanserin is an inhibitor of the 3C-like proteinase of severe acute respiratory syndrome coronavirus and strongly reduces virus replication in vitro. J. Virol. 79, 7095-7103.
-
(2005)
J. Virol.
, vol.79
, pp. 7095-7103
-
-
Chen, L.1
Gui, C.2
Luo, X.3
Yang, Q.4
Gunther, S.5
Scandella, E.6
Drosten, C.7
Bai, D.8
He, X.9
Ludewig, B.10
Chen, J.11
Luo, H.12
Yang, Y.13
Yang, Y.14
Zou, J.15
Thiel, V.16
Chen, K.17
Shen, J.18
Shen, X.19
Jiang, H.20
more..
-
18
-
-
12444278968
-
A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening
-
Xiong, B., Gui, C.S., Xu, X.Y., Luo, C., Chen, J., Luo, H.B., Chen, L.L., Li, G.W., Sun, T., Yu, C.Y., Yue, L.D., Duan, W.H., Shen, J.K., Qin, L., Shi, T.L., Li, Y.X., Chen, K.X., Luo, X.M., Shen, X., Shen, J.H., and Jiang, H.L. (2003) A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening. Acta Pharmacol. Sin. 24, 497-504.
-
(2003)
Acta Pharmacol. Sin.
, vol.24
, pp. 497-504
-
-
Xiong, B.1
Gui, C.S.2
Xu, X.Y.3
Luo, C.4
Chen, J.5
Luo, H.B.6
Chen, L.L.7
Li, G.W.8
Sun, T.9
Yu, C.Y.10
Yue, L.D.11
Duan, W.H.12
Shen, J.K.13
Qin, L.14
Shi, T.L.15
Li, Y.X.16
Chen, K.X.17
Luo, X.M.18
Shen, X.19
Shen, J.H.20
Jiang, H.L.21
more..
-
19
-
-
33745125766
-
Comparison of a homology model and the crystallographic structure of human 11beta-hydroxysteroid dehydrogenase type 1 (11betaHSD1) in a structure-based identification of inhibitors
-
Miguet, L., Zhang, Z., Barbier, M., and Grigorov, M.G. (2006) Comparison of a homology model and the crystallographic structure of human 11beta-hydroxysteroid dehydrogenase type 1 (11betaHSD1) in a structure-based identification of inhibitors. J. Comput. Aided Mol. Des. 20, 67-81.
-
(2006)
J. Comput. Aided Mol. Des.
, vol.20
, pp. 67-81
-
-
Miguet, L.1
Zhang, Z.2
Barbier, M.3
Grigorov, M.G.4
-
20
-
-
0037763817
-
Comparative evaluation of 11 scoring functions for molecular docking
-
Wang, R., Lu, Y., and Wang, S. (2003) Comparative evaluation of 11 scoring functions for molecular docking. J. Med. Chem. 46, 2287-2303.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 2287-2303
-
-
Wang, R.1
Lu, Y.2
Wang, S.3
-
21
-
-
10244252834
-
Predicting protein-ligand binding affinities: A low scoring game?
-
Marsden, P.M., Puvanendrampillai, D., Mitchell, J.B., and Glen, R.C. (2004) Predicting protein-ligand binding affinities: a low scoring game? Org. Biomol. Chem. 2, 3267-3273.
-
(2004)
Org. Biomol. Chem.
, vol.2
, pp. 3267-3273
-
-
Marsden, P.M.1
Puvanendrampillai, D.2
Mitchell, J.B.3
Glen, R.C.4
-
22
-
-
6044232040
-
Validation of model of cytochrome P450 2D6: An in silico tool for predicting metabolism and inhibition
-
Kemp, C.A., Flanagan, J.U., van Eldik, A.J., Marechal, J.D., Wolf, C.R., Roberts, G.C., Paine, M.J., and Sutcliffe, M.J. (2004) Validation of model of cytochrome P450 2D6: an in silico tool for predicting metabolism and inhibition. J. Med. Chem. 47, 5340-5346.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 5340-5346
-
-
Kemp, C.A.1
Flanagan, J.U.2
Van Eldik, A.J.3
Marechal, J.D.4
Wolf, C.R.5
Roberts, G.C.6
Paine, M.J.7
Sutcliffe, M.J.8
-
23
-
-
20144371717
-
Checkpoint kinase inhibitors: SAR and radioprotective properties of a series of 2-arylbenzimidazoles
-
Arienti, K.L., Brunmark, A., Axe, F.U., McClure, K., Lee, A., Blevitt, J., Neff, D.K., Huang, L., Crawford, S., Pandit, C.R., Karlsson, L., and Breitenbucher, J.G. (2005) Checkpoint kinase inhibitors: SAR and radioprotective properties of a series of 2-arylbenzimidazoles. J. Med. Chem. 48, 1873-1885.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1873-1885
-
-
Arienti, K.L.1
Brunmark, A.2
Axe, F.U.3
McClure, K.4
Lee, A.5
Blevitt, J.6
Neff, D.K.7
Huang, L.8
Crawford, S.9
Pandit, C.R.10
Karlsson, L.11
Breitenbucher, J.G.12
-
24
-
-
3042840787
-
Dissecting physiological roles of estrogen receptor a and β with potent selective ligands from structure-based design
-
Hillisch, A., Peters, O., Kosemund, D., Müller, G., Walter, A., Schneider, B., Reddersen, G., Elger, W., and Fritzemeier, K.H. (2004) Dissecting physiological roles of estrogen receptor a and β with potent selective ligands from structure-based design. Mol. Endocrinol. 18, 1599-1609.
-
(2004)
Mol. Endocrinol.
, vol.18
, pp. 1599-1609
-
-
Hillisch, A.1
Peters, O.2
Kosemund, D.3
Müller, G.4
Walter, A.5
Schneider, B.6
Reddersen, G.7
Elger, W.8
Fritzemeier, K.H.9
-
25
-
-
0035015532
-
Identification of cylin-dependent kinase 1 inhibitors of a new chemical type by structure-based design and database searching
-
Furet, P., Meyer, T., Mittl, P., and Fretz, H. (2001) Identification of cylin-dependent kinase 1 inhibitors of a new chemical type by structure-based design and database searching. J. Comput. Aided Mol. Des. 15, 489-495.
-
(2001)
J. Comput. Aided Mol. Des.
, vol.15
, pp. 489-495
-
-
Furet, P.1
Meyer, T.2
Mittl, P.3
Fretz, H.4
-
26
-
-
0036358879
-
Resistance to antifolates in Plasmodium falciparum, the causative agent of tropical malaria
-
Warhurst, D.C. (2002) Resistance to antifolates in Plasmodium falciparum, the causative agent of tropical malaria. Sci. Prog. 85, 89-111.
-
(2002)
Sci. Prog.
, vol.85
, pp. 89-111
-
-
Warhurst, D.C.1
-
27
-
-
27144555426
-
A conserved glutamate residue in transmembrane helix 10 influences substrate specificity of rabbit OCT2 (SLC22A2)
-
Zhang, X., Shirahatti, N.V., Mahadevan, D., and Wright, S.H. (2005) A conserved glutamate residue in transmembrane helix 10 influences substrate specificity of rabbit OCT2 (SLC22A2). J. Biol. Chem. 280, 34813-34822.
-
(2005)
J. Biol. Chem.
, vol.280
, pp. 34813-34822
-
-
Zhang, X.1
Shirahatti, N.V.2
Mahadevan, D.3
Wright, S.H.4
-
28
-
-
33646170399
-
Structure basis for the inhibitory mechanism of a novel DNase γ-specific inhibitor, DR396
-
Sunaga, S., Yoshimori, A., Shiokawa, D., and Tanuma, S. (2006) Structure basis for the inhibitory mechanism of a novel DNase γ-specific inhibitor, DR396. Bioorg. Med. Chem. 14, 4217-4226.
-
(2006)
Bioorg. Med. Chem.
, vol.14
, pp. 4217-4226
-
-
Sunaga, S.1
Yoshimori, A.2
Shiokawa, D.3
Tanuma, S.4
-
29
-
-
0035957528
-
FlexE: Efficient molecular docking considering protein structure variations
-
Claussen, H., Buning, C., Rarey, M., and Lengauer, T. (2001) FlexE: efficient molecular docking considering protein structure variations. J. Mol. Biol. 308, 377-395.
-
(2001)
J. Mol. Biol.
, vol.308
, pp. 377-395
-
-
Claussen, H.1
Buning, C.2
Rarey, M.3
Lengauer, T.4
-
30
-
-
0035896038
-
Docking ligands onto binding site representations derived from proteins built by homology modelling
-
Schafferhans, A. and Klebe, G. (2001) Docking ligands onto binding site representations derived from proteins built by homology modelling. J. Mol. Biol. 307, 407-427.
-
(2001)
J. Mol. Biol.
, vol.307
, pp. 407-427
-
-
Schafferhans, A.1
Klebe, G.2
-
31
-
-
30644458763
-
Homology modeling of opioid receptor-ligand complexes using experimental constraints
-
Pogozheva, I.D., Przydzial, M.J., and Mosberg, H.I. (2005) Homology modeling of opioid receptor-ligand complexes using experimental constraints. AAPS J. 7, E434-448.
-
(2005)
AAPS J.
, vol.7
-
-
Pogozheva, I.D.1
Przydzial, M.J.2
Mosberg, H.I.3
-
32
-
-
0037088994
-
Structure-based screening and design in drug discovery
-
van Dongen, M., Weigelt, J., Uppenberg, J., Schultz, J., and Wikström, M. (2002) Structure-based screening and design in drug discovery. Drug Discov. Today 7, 471-478.
-
(2002)
Drug Discov. Today
, vol.7
, pp. 471-478
-
-
Van Dongen, M.1
Weigelt, J.2
Uppenberg, J.3
Schultz, J.4
Wikström, M.5
-
33
-
-
20444369842
-
Rapid computational identification of the targets of protein kinase inhibitors
-
Rockey, W.M. and Elcock, A.H. (2005) Rapid computational identification of the targets of protein kinase inhibitors. J. Med. Chem. 48, 4138-4152.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 4138-4152
-
-
Rockey, W.M.1
Elcock, A.H.2
-
34
-
-
0031576989
-
Prediction of protein side-chain rotamers from a backbone-dependent rotamer library: A new homology modeling tool
-
Bower, M.J., Cohen, F.E., and Dunbrack, R.L., Jr. (1997) Prediction of protein side-chain rotamers from a backbone-dependent rotamer library: a new homology modeling tool. J. Mol. Biol. 267, 1268-1282.
-
(1997)
J. Mol. Biol.
, vol.267
, pp. 1268-1282
-
-
Bower, M.J.1
Cohen, F.E.2
Dunbrack Jr., R.L.3
-
35
-
-
0035789518
-
GROMACS 3.0: A package for molecular simulation and trajectory analysis
-
Lindahl, E., Hess, B., and van der Spoel, D. (2001) GROMACS 3.0: a package for molecular simulation and trajectory analysis. J. Mol. Mod. 7, 306-317.
-
(2001)
J. Mol. Mod.
, vol.7
, pp. 306-317
-
-
Lindahl, E.1
Hess, B.2
Van Der Spoel, D.3
-
36
-
-
0037465346
-
A novel modeling protocol for protein receptors guided by bound-ligand conformation
-
Johnson, M.A., Höög, C., and Pinto, B.M. (2003) A novel modeling protocol for protein receptors guided by bound-ligand conformation. Biochemistry 42, 1842-1853.
-
(2003)
Biochemistry
, vol.42
, pp. 1842-1853
-
-
Johnson, M.A.1
Höög, C.2
Pinto, B.M.3
-
37
-
-
0037235663
-
Protein-based virtual screening of chemical databases. II. Are homology models of G-protein coupled receptors suitable targets?
-
Bissantz, C., Bernard, P., Hibert, M., and Rognan, D. (2003) Protein-based virtual screening of chemical databases. II. Are homology models of G-protein coupled receptors suitable targets? Proteins 50, 5-25.
-
(2003)
Proteins
, vol.50
, pp. 5-25
-
-
Bissantz, C.1
Bernard, P.2
Hibert, M.3
Rognan, D.4
-
38
-
-
2942722780
-
High-throughput modeling of human G-protein coupled receptors: Amino acid sequence alignment, three-dimensional model building, and receptor library screening
-
Bissantz, C., Logean, A., and Rognan, D. (2004) High-throughput modeling of human G-protein coupled receptors: amino acid sequence alignment, three-dimensional model building, and receptor library screening. J. Chem. Inf. Comput. Sci. 44, 1162-1176.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1162-1176
-
-
Bissantz, C.1
Logean, A.2
Rognan, D.3
-
39
-
-
4344702125
-
The selection and design of GPCR ligands: From concept to the clinic
-
Ashton, M., Charlton, M.H., Schwarz, M.K., Thomas, R.J., and Whittaker, M. (2004) The selection and design of GPCR ligands: from concept to the clinic. Comb. Chem. High Throughput Screen. 7, 441-452.
-
(2004)
Comb. Chem. High Throughput Screen.
, vol.7
, pp. 441-452
-
-
Ashton, M.1
Charlton, M.H.2
Schwarz, M.K.3
Thomas, R.J.4
Whittaker, M.5
-
40
-
-
0242301182
-
Ligand-supported homology modelling of protein binding-sites using knowledge-based potentials
-
Evers, A., Gohlke, H., and Klebe, G. (2003) Ligand-supported homology modelling of protein binding-sites using knowledge-based potentials. J. Mol. Biol. 334, 327-345.
-
(2003)
J. Mol. Biol.
, vol.334
, pp. 327-345
-
-
Evers, A.1
Gohlke, H.2
Klebe, G.3
-
41
-
-
6044260116
-
Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model
-
Evers, A. and Klebe, G. (2004) Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model. J. Med. Chem. 47, 5381-5392.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 5381-5392
-
-
Evers, A.1
Klebe, G.2
-
42
-
-
13944255377
-
Structure-based drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the alpha1A adrenergic receptor
-
Evers, A. and Klabunde, T. (2005) Structure-based drug discovery using GPCR homology modeling: successful virtual screening for antagonists of the alpha1A adrenergic receptor. J. Med. Chem. 48, 1088-1097.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1088-1097
-
-
Evers, A.1
Klabunde, T.2
-
43
-
-
0041919542
-
Improved protein-ligand docking using GOLD
-
Verdonk, M.L., Cole, J.C., Hartshorn, M.J., Murray, C.W., and Taylor, R.D. (2003) Improved protein-ligand docking using GOLD. Proteins 52, 609-623.
-
(2003)
Proteins
, vol.52
, pp. 609-623
-
-
Verdonk, M.L.1
Cole, J.C.2
Hartshorn, M.J.3
Murray, C.W.4
Taylor, R.D.5
-
44
-
-
0033545622
-
A general and fast scoring function for protein-ligand interactions: A simplified potential approach
-
Muegge, I. and Martin, Y.C. (1999) A general and fast scoring function for protein-ligand interactions: a simplified potential approach. J. Med. Chem. 42, 791-804.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 791-804
-
-
Muegge, I.1
Martin, Y.C.2
-
45
-
-
23944454816
-
Virtual screening of biogenic amine-binding G-protein coupled receptors: Comparative evaluation of protein- And ligand-based virtual screening protocols
-
Evers, A., Hessler, G., Matter, H., and Klabunde, T. (2005) Virtual screening of biogenic amine-binding G-protein coupled receptors: comparative evaluation of protein- and ligand-based virtual screening protocols. J. Med. Chem. 48, 5448-5465.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 5448-5465
-
-
Evers, A.1
Hessler, G.2
Matter, H.3
Klabunde, T.4
-
46
-
-
11144355930
-
Design and synthesis of Rho kinase inhibitors (I)
-
Takami, A., Iwakubo, M., Okada, Y., Kawata, T., Odai, H., Takahashi, N., Shindo, K., Kimura, K., Tagami, Y., Miyake, M., Fukushima, K., Inagaki, M., Amano, M., Kaibuchi, K., and Iijima, H. (2004) Design and synthesis of Rho kinase inhibitors (I). Bioorg. Med. Chem. 12, 2115-2137.
-
(2004)
Bioorg. Med. Chem.
, vol.12
, pp. 2115-2137
-
-
Takami, A.1
Iwakubo, M.2
Okada, Y.3
Kawata, T.4
Odai, H.5
Takahashi, N.6
Shindo, K.7
Kimura, K.8
Tagami, Y.9
Miyake, M.10
Fukushima, K.11
Inagaki, M.12
Amano, M.13
Kaibuchi, K.14
Iijima, H.15
-
47
-
-
2142808323
-
Molecular determinants for high-affinity block of human EAG potassium channels by antiarrhythmic agents
-
Gessner, G., Zacharias, M., Bechstedt, S., Schönherr, R., and Heinemann, S.H. (2004) Molecular determinants for high-affinity block of human EAG potassium channels by antiarrhythmic agents. Mol. Pharmacol. 65, 1120-1129.
-
(2004)
Mol. Pharmacol.
, vol.65
, pp. 1120-1129
-
-
Gessner, G.1
Zacharias, M.2
Bechstedt, S.3
Schönherr, R.4
Heinemann, S.H.5
-
48
-
-
20444457979
-
Molecular basis of the interaction specificity between the human glucocorticoid receptor and its endogenous steroid ligand cortisol
-
von Langen, J., Fritzemeier, K.H., Diekmann, S., and Hillisch, A. (2005) Molecular basis of the interaction specificity between the human glucocorticoid receptor and its endogenous steroid ligand cortisol. Chembiochem 6, 1110-1118.
-
(2005)
Chembiochem
, vol.6
, pp. 1110-1118
-
-
Von Langen, J.1
Fritzemeier, K.H.2
Diekmann, S.3
Hillisch, A.4
-
49
-
-
0034084991
-
Combined molecular mechanical and continuum solvent approach (MMPBSA/GBSA) to predict ligand binding
-
Massova, I. and Kollman, P.A. (2000) Combined molecular mechanical and continuum solvent approach (MMPBSA/GBSA) to predict ligand binding. Perspect. Drug Discov. Des. 18, 113-135.
-
(2000)
Perspect. Drug Discov. Des.
, vol.18
, pp. 113-135
-
-
Massova, I.1
Kollman, P.A.2
-
50
-
-
0032738842
-
Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking
-
Kramer, B., Rarey, M., and Lengauer, T. (1999) Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking. Proteins 37, 228-241.
-
(1999)
Proteins
, vol.37
, pp. 228-241
-
-
Kramer, B.1
Rarey, M.2
Lengauer, T.3
-
51
-
-
1642461644
-
Inhibition studies with rationally designed inhibitors of the human low molecular weight protein tyrosine phosphatase
-
Zabell, A.P., Corden, S., Helquist, P., Stauffacher, C.V., and Wiest, O. (2004) Inhibition studies with rationally designed inhibitors of the human low molecular weight protein tyrosine phosphatase. Bioorg. Med. Chem. 12, 1867-1880.
-
(2004)
Bioorg. Med. Chem.
, vol.12
, pp. 1867-1880
-
-
Zabell, A.P.1
Corden, S.2
Helquist, P.3
Stauffacher, C.V.4
Wiest, O.5
-
52
-
-
84986512474
-
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
-
Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., and Karplus, M. (1983) CHARMM: a program for macromolecular energy, minimization, and dynamics calculations. J. Comp. Chem. 4, 187-217.
-
(1983)
J. Comp. Chem.
, vol.4
, pp. 187-217
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
53
-
-
27544480885
-
Sterol 14α-demethylase, an abundant and essential mixed-function oxidase
-
Waterman, M.R. and Lepesheva, G.I. (2005) Sterol 14α-demethylase, an abundant and essential mixed-function oxidase. Biochem. Biophys. Res. Commun. 338, 418-422.
-
(2005)
Biochem. Biophys. Res. Commun.
, vol.338
, pp. 418-422
-
-
Waterman, M.R.1
Lepesheva, G.I.2
-
54
-
-
22144453224
-
Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole
-
Rupp, B., Raub, S., Marian, C., and Holtje, H.D. (2005) Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole. J. Comput. Aided Mol. Des. 19, 149-163.
-
(2005)
J. Comput. Aided Mol. Des.
, vol.19
, pp. 149-163
-
-
Rupp, B.1
Raub, S.2
Marian, C.3
Holtje, H.D.4
-
55
-
-
15044353957
-
Binding site of activators of the cystic fibrosis transmembrane conductance regulator in the nucleotide binding domains
-
Moran, O., Galietta, L.J., and Zegarra-Moran, O. (2005) Binding site of activators of the cystic fibrosis transmembrane conductance regulator in the nucleotide binding domains. Cell. Mol. Life Sci. 62, 446-460.
-
(2005)
Cell. Mol. Life Sci.
, vol.62
, pp. 446-460
-
-
Moran, O.1
Galietta, L.J.2
Zegarra-Moran, O.3
-
56
-
-
8744303696
-
Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site
-
Bjelic, S. and Åqvist, J. (2004) Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site. Biochemistry 43, 14521-14528.
-
(2004)
Biochemistry
, vol.43
, pp. 14521-14528
-
-
Bjelic, S.1
Åqvist, J.2
-
57
-
-
10644241872
-
Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database
-
Desai, P.V., Patny, A., Sabnis, Y., Tekwani, B., Gut, J., Rosenthal, P., Srivastava, A., and Avery, M. (2004) Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database. J. Med. Chem. 47, 6609-6615.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 6609-6615
-
-
Desai, P.V.1
Patny, A.2
Sabnis, Y.3
Tekwani, B.4
Gut, J.5
Rosenthal, P.6
Srivastava, A.7
Avery, M.8
-
58
-
-
0036244780
-
Homology modeling of falcipain-2: Validation, de novo ligand design and synthesis of novel inhibitors
-
Sabnis, Y., Rosenthal, P.J., Desai, P., and Avery, M.A. (2002) Homology modeling of falcipain-2: validation, de novo ligand design and synthesis of novel inhibitors. J. Biomol. Struct. Dyn. 19, 765-774.
-
(2002)
J. Biomol. Struct. Dyn.
, vol.19
, pp. 765-774
-
-
Sabnis, Y.1
Rosenthal, P.J.2
Desai, P.3
Avery, M.A.4
-
59
-
-
0037370645
-
Probing the structure of falcipain-3, a cysteine protease from Plasmodium falciparum: Comparative protein modeling and docking studies
-
Sabnis, Y.A., Desai, P.V., Rosenthal, P.J., and Avery, M.A. (2003) Probing the structure of falcipain-3, a cysteine protease from Plasmodium falciparum: comparative protein modeling and docking studies. Protein Sci. 12, 501-509.
-
(2003)
Protein Sci.
, vol.12
, pp. 501-509
-
-
Sabnis, Y.A.1
Desai, P.V.2
Rosenthal, P.J.3
Avery, M.A.4
-
60
-
-
1642378145
-
Virtual screening for kinase targets
-
Muegge, I. and Enyedy, I.J. (2004) Virtual screening for kinase targets. Curr. Med. Chem. 11, 693-707.
-
(2004)
Curr. Med. Chem.
, vol.11
, pp. 693-707
-
-
Muegge, I.1
Enyedy, I.J.2
-
61
-
-
0038798604
-
Nuclear hormone receptor targeted virtual screening
-
Schapira, M., Abagyan, R., and Totrov, M. (2003) Nuclear hormone receptor targeted virtual screening. J. Med. Chem. 46, 3045-3059.
-
(2003)
J. Med. Chem.
, vol.46
, pp. 3045-3059
-
-
Schapira, M.1
Abagyan, R.2
Totrov, M.3
-
62
-
-
0033974667
-
Accommodating protein flexibility in computational drug design
-
Carlson, H.A. and McCammon, J.A. (2000) Accommodating protein flexibility in computational drug design. Mol. Pharmacol. 57, 213-218.
-
(2000)
Mol. Pharmacol.
, vol.57
, pp. 213-218
-
-
Carlson, H.A.1
McCammon, J.A.2
-
63
-
-
1642383027
-
Toward atomic-scale understanding of ligand recognition in the muscle nicotinic receptor
-
Sine, S.M., Wang, H.L., and Gao, F. (2004) Toward atomic-scale understanding of ligand recognition in the muscle nicotinic receptor. Curr. Med. Chem. 11, 559-567.
-
(2004)
Curr. Med. Chem.
, vol.11
, pp. 559-567
-
-
Sine, S.M.1
Wang, H.L.2
Gao, F.3
-
64
-
-
0037544308
-
Molecular modeling of p-chlorophenoxyacetic acid binding to the CLC-0 channel
-
Moran, O., Traverso, S., Elia, L., and Pusch, M. (2003) Molecular modeling of p-chlorophenoxyacetic acid binding to the CLC-0 channel. Biochemistry 42, 5176-5185.
-
(2003)
Biochemistry
, vol.42
, pp. 5176-5185
-
-
Moran, O.1
Traverso, S.2
Elia, L.3
Pusch, M.4
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