-
1
-
-
15044338866
-
The global distribution of clinical episodes of Plasmodium falciparum malaria
-
Snow, R. W., Guerra, C. A., Noor, A. M., Myint, H. Y., and Hay, S. I. (2005) The global distribution of clinical episodes of Plasmodium falciparum malaria. Nature 434, 214-217.
-
(2005)
Nature
, vol.434
, pp. 214-217
-
-
Snow, R.W.1
Guerra, C.A.2
Noor, A.M.3
Myint, H.Y.4
Hay, S.I.5
-
2
-
-
16844376016
-
Drug therapy: Effectiveness of antimalarial drugs
-
Baird, J. K. (2005) Drug therapy: effectiveness of antimalarial drugs. N. Engl. J. Med. 352, 1565-1577.
-
(2005)
N. Engl. J. Med
, vol.352
, pp. 1565-1577
-
-
Baird, J.K.1
-
3
-
-
26844565462
-
Malaria vaccines 1985-2005: A full circle?
-
Targett, G. A. (2005) Malaria vaccines 1985-2005: a full circle? Trends Parasitol. 21, 499-503.
-
(2005)
Trends Parasitol
, vol.21
, pp. 499-503
-
-
Targett, G.A.1
-
5
-
-
23944525290
-
Malaria vaccines evaluation and implementation
-
Greenwood, B. (2005) Malaria vaccines evaluation and implementation. Acta Trop. 95, 298-304.
-
(2005)
Acta Trop
, vol.95
, pp. 298-304
-
-
Greenwood, B.1
-
6
-
-
17844382146
-
Malaria
-
Greenwood, B. M., Bojang, K., Whitty, C. J. M., and Targett, G. A. T. (2005) Malaria. Lancet 365, 1487-1498.
-
(2005)
Lancet
, vol.365
, pp. 1487-1498
-
-
Greenwood, B.M.1
Bojang, K.2
Whitty, C.J.M.3
Targett, G.A.T.4
-
7
-
-
0037034017
-
The pathogenic basis of malaria
-
Miller, L. H., Baruch, D. I., Marsh, K., and Doumbo, O. K. (2002) The pathogenic basis of malaria. Nature 415, 673-679.
-
(2002)
Nature
, vol.415
, pp. 673-679
-
-
Miller, L.H.1
Baruch, D.I.2
Marsh, K.3
Doumbo, O.K.4
-
8
-
-
5644228594
-
-
Alonso, P. L., Sacarlal, J., Aponte, J. J., Leach, A., Macete, E., Milman, J., Mandomando, I., Spiessens, B., Guinovart, C., Espasa, M., Bassat, Q., Aide, P., Ofori-Anyinam, O., Navia, M. M., Corachan, S., Ceuppens, M., Dubois, M. C., Demoitie, M. A., Dubovsky, F., Menendez, C., Tornieporth, N., Ballou, W. R., Thompson, R., and Cohen, J. (2004) Efficacy of the RTS,S/ AS02A vaccine against Plasmodium falciparum infection and disease in young African children: randomised controlled trial. Lancet 364, 1411-1420.
-
Alonso, P. L., Sacarlal, J., Aponte, J. J., Leach, A., Macete, E., Milman, J., Mandomando, I., Spiessens, B., Guinovart, C., Espasa, M., Bassat, Q., Aide, P., Ofori-Anyinam, O., Navia, M. M., Corachan, S., Ceuppens, M., Dubois, M. C., Demoitie, M. A., Dubovsky, F., Menendez, C., Tornieporth, N., Ballou, W. R., Thompson, R., and Cohen, J. (2004) Efficacy of the RTS,S/ AS02A vaccine against Plasmodium falciparum infection and disease in young African children: randomised controlled trial. Lancet 364, 1411-1420.
-
-
-
-
9
-
-
28844483001
-
-
Alonso, P. L., Sacarlal, J., Aponte, J. J., Leach, A., Macete, E., Aide, P., Sigauque, B., Milman, J., Mandomando, I., Bassat, Q., Guinovart, C., Espasa, M., Corachan, S., Lievens, M., Navia, M. M., Dubois, M. C., Menendez, C., Dubovsky, F., Cohen, J., Thompson, R., and Ballou, W. R. (2005) Duration of protection with RTS,S/AS02A malaria vaccine in prevention of Plasmodium falciparum disease in Mozambican children: single-blind extended follow-up of a randomised controlled trial. Lancet 366, 2012-2018.
-
Alonso, P. L., Sacarlal, J., Aponte, J. J., Leach, A., Macete, E., Aide, P., Sigauque, B., Milman, J., Mandomando, I., Bassat, Q., Guinovart, C., Espasa, M., Corachan, S., Lievens, M., Navia, M. M., Dubois, M. C., Menendez, C., Dubovsky, F., Cohen, J., Thompson, R., and Ballou, W. R. (2005) Duration of protection with RTS,S/AS02A malaria vaccine in prevention of Plasmodium falciparum disease in Mozambican children: single-blind extended follow-up of a randomised controlled trial. Lancet 366, 2012-2018.
-
-
-
-
10
-
-
33646446147
-
Functional characterization and target validation of alternative complex I of Plasmodium falciparum mitochondria
-
Biagini, G. A., Viriyavejakul, P., O'Neill, P. M., Bray, P. G., and Ward, S. A. (2006) Functional characterization and target validation of alternative complex I of Plasmodium falciparum mitochondria. Antimicrob. Agents Chemother. 50, 1841-1851.
-
(2006)
Antimicrob. Agents Chemother
, vol.50
, pp. 1841-1851
-
-
Biagini, G.A.1
Viriyavejakul, P.2
O'Neill, P.M.3
Bray, P.G.4
Ward, S.A.5
-
11
-
-
29744444853
-
Parasite mitochondria as a target of chemotherapy-inhibitory effect of licochalcone A on the Plasmodium falciparum respiratory chain
-
Kotwal, G. J. and Lahiri, D. K, Eds, pp, New York Academy of Sciences, New York
-
Mi-Ichi, F., Miyadera, H., Kobayashi, T., Takamiya, S., Waki, S., Iwata, S., Shibata, S., and Kita, K. (2005) Parasite mitochondria as a target of chemotherapy-inhibitory effect of licochalcone A on the Plasmodium falciparum respiratory chain. In: Natural Products and Molecular Therapy (Kotwal, G. J. and Lahiri, D. K., Eds.), pp 46-54, New York Academy of Sciences, New York.
-
(2005)
Natural Products and Molecular Therapy
, pp. 46-54
-
-
Mi-Ichi, F.1
Miyadera, H.2
Kobayashi, T.3
Takamiya, S.4
Waki, S.5
Iwata, S.6
Shibata, S.7
Kita, K.8
-
12
-
-
21044454794
-
Aquaporins from pathogenic protozoan parasites: Structure, function and potential for chemotherapy
-
Beitz, E. (2005) Aquaporins from pathogenic protozoan parasites: structure, function and potential for chemotherapy. Biol. Cell 97, 373-383.
-
(2005)
Biol. Cell
, vol.97
, pp. 373-383
-
-
Beitz, E.1
-
13
-
-
19344363970
-
Polyamine transport in parasites: A potential target for new antiparasitic drug development. Comp. Biochem. Physiol. C Comp
-
Reguera, R. M., Tekwani, B. L., and Balana-Fouce, R. (2005) Polyamine transport in parasites: a potential target for new antiparasitic drug development. Comp. Biochem. Physiol. C Comp. Pharmacol. Toxicol. 140, 151-164.
-
(2005)
Pharmacol. Toxicol
, vol.140
, pp. 151-164
-
-
Reguera, R.M.1
Tekwani, B.L.2
Balana-Fouce, R.3
-
14
-
-
33244474617
-
Fighting parasitic disease by blocking protein farnesylation
-
Eastman, R. T., Buckner, F. S., Yokoyama, K., Gelb, M. H., and Van Voorhis, W. C. (2006) Fighting parasitic disease by blocking protein farnesylation. J. Lipid Res. 47, 233-240.
-
(2006)
J. Lipid Res
, vol.47
, pp. 233-240
-
-
Eastman, R.T.1
Buckner, F.S.2
Yokoyama, K.3
Gelb, M.H.4
Van Voorhis, W.C.5
-
15
-
-
33646447331
-
Antimalarial activity of allicin, a biologically active compound from garlic cloves
-
Coppi, A., Cabinian, M., Mirelman, D., and Sinnis, P. (2006) Antimalarial activity of allicin, a biologically active compound from garlic cloves. Antimicrob. Agents Chemother. 50, 1731-1737.
-
(2006)
Antimicrob. Agents Chemother
, vol.50
, pp. 1731-1737
-
-
Coppi, A.1
Cabinian, M.2
Mirelman, D.3
Sinnis, P.4
-
16
-
-
32944470879
-
-
Ersmark, K., Nervall, M., Gutierrez-de-Teran, H., Hamelink, E., Janka, L. K., Clemente, J. C., Dunn, B. M., Gogoll, A., Samuelsson, B., Åqvist, J., and Hallberg, A. (2006) Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV. Bioorg. Med. Chem. 14, 2197-2208.
-
Ersmark, K., Nervall, M., Gutierrez-de-Teran, H., Hamelink, E., Janka, L. K., Clemente, J. C., Dunn, B. M., Gogoll, A., Samuelsson, B., Åqvist, J., and Hallberg, A. (2006) Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV. Bioorg. Med. Chem. 14, 2197-2208.
-
-
-
-
17
-
-
33744805804
-
Novel peptidomimetic cysteine protease inhibitors as potential antimalarial agents
-
Micale, N., Kozikowski, A. P., Ettari, R., Grasso, S., Zappala, M., Jeong, J. J., Kumar, A., Hanspal, M., and Chishti, A. H. (2006) Novel peptidomimetic cysteine protease inhibitors as potential antimalarial agents. J. Med. Chem. 49, 3064-3067.
-
(2006)
J. Med. Chem
, vol.49
, pp. 3064-3067
-
-
Micale, N.1
Kozikowski, A.P.2
Ettari, R.3
Grasso, S.4
Zappala, M.5
Jeong, J.J.6
Kumar, A.7
Hanspal, M.8
Chishti, A.H.9
-
18
-
-
33646932438
-
The A/T-specific DNA alkylating agent adozelesin inhibits Plasmodium falciparum growth in vitro and protects mice against Plasmodium chabaudi adami infection
-
Yanow, S. K., Purcell, L. A., and Spithill, T. W. (2006) The A/T-specific DNA alkylating agent adozelesin inhibits Plasmodium falciparum growth in vitro and protects mice against Plasmodium chabaudi adami infection. Mol. Biochem. Parasitol. 148, 52-59.
-
(2006)
Mol. Biochem. Parasitol
, vol.148
, pp. 52-59
-
-
Yanow, S.K.1
Purcell, L.A.2
Spithill, T.W.3
-
19
-
-
0025754304
-
Hemoglobin degradation in the human malaria pathogen Plasmodium falciparum: A catabolic pathway initiated by a specific aspartic protease
-
Goldberg, D. E., Slater, A. F., Beavis, R., Chait, B., Cerami, A., and Henderson, G. B. (1991) Hemoglobin degradation in the human malaria pathogen Plasmodium falciparum: a catabolic pathway initiated by a specific aspartic protease. J. Exp. Med. 173, 961-9.
-
(1991)
J. Exp. Med
, vol.173
, pp. 961-969
-
-
Goldberg, D.E.1
Slater, A.F.2
Beavis, R.3
Chait, B.4
Cerami, A.5
Henderson, G.B.6
-
20
-
-
12544251879
-
The role of Plasmodium falciparum food vacuole plasmepsins
-
Liu, J., Gluzman, I. Y., Drew, M. E., and Goldberg, D. E. (2005) The role of Plasmodium falciparum food vacuole plasmepsins. J. Biol. Chem. 280, 1432-1437.
-
(2005)
J. Biol. Chem
, vol.280
, pp. 1432-1437
-
-
Liu, J.1
Gluzman, I.Y.2
Drew, M.E.3
Goldberg, D.E.4
-
21
-
-
11144237489
-
Genetic disruption of the Plasmodium falciparum digestive vacuole plasmepsins demonstrates their functional redundancy
-
Omara-Opyene, A. L., Moura, P. A., Sulsona, C. R., Bonilla, J. A., Yowell, C. A., Fujioka, H., Fidock, D. A., and Dame, J. B. (2004) Genetic disruption of the Plasmodium falciparum digestive vacuole plasmepsins demonstrates their functional redundancy. J. Biol. Chem. 279, 54088-54096.
-
(2004)
J. Biol. Chem
, vol.279
, pp. 54088-54096
-
-
Omara-Opyene, A.L.1
Moura, P.A.2
Sulsona, C.R.3
Bonilla, J.A.4
Yowell, C.A.5
Fujioka, H.6
Fidock, D.A.7
Dame, J.B.8
-
22
-
-
33745041171
-
Plasmodium falciparum ensures its amino acid supply with multiple acquisition pathways and redundant proteolytic enzyme systems
-
Liu, J., Istvan, E. S., Gluzman, I. Y., Gross, J., and Goldberg, D. E. (2006) Plasmodium falciparum ensures its amino acid supply with multiple acquisition pathways and redundant proteolytic enzyme systems. Proc. Natl. Acad. Sci. USA. 103, 8840-8845.
-
(2006)
Proc. Natl. Acad. Sci. USA
, vol.103
, pp. 8840-8845
-
-
Liu, J.1
Istvan, E.S.2
Gluzman, I.Y.3
Gross, J.4
Goldberg, D.E.5
-
23
-
-
0041620630
-
C2-symmetric inhibitors of Plasmodium falciparum plasmepsin II: Synthesis and theoretical predictions
-
Ersmark, K., Feierberg, I., Bjelic, S., Hulten, J., Samuelsson, B., Åqvist, J., and Hallberg, A. (2003) C2-symmetric inhibitors of Plasmodium falciparum plasmepsin II: synthesis and theoretical predictions. Bioorg. Med. Chem. 11, 3723-3733.
-
(2003)
Bioorg. Med. Chem
, vol.11
, pp. 3723-3733
-
-
Ersmark, K.1
Feierberg, I.2
Bjelic, S.3
Hulten, J.4
Samuelsson, B.5
Åqvist, J.6
Hallberg, A.7
-
24
-
-
0037133223
-
Identification and characterization of allophenylnorstatine-based inhibitors of plasmepsin II, an antimalarial target
-
Nezami, A., Luque, I., Kimura, T., Kiso, Y., and Freire, E. (2002) Identification and characterization of allophenylnorstatine-based inhibitors of plasmepsin II, an antimalarial target. Biochemistry 41, 2273-2280.
-
(2002)
Biochemistry
, vol.41
, pp. 2273-2280
-
-
Nezami, A.1
Luque, I.2
Kimura, T.3
Kiso, Y.4
Freire, E.5
-
25
-
-
0037008160
-
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors
-
Gohlke, H., and Klebe, G. (2002) Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. Angew. Chem. Int. Ed. 41, 2645-2676.
-
(2002)
Angew. Chem. Int. Ed
, vol.41
, pp. 2645-2676
-
-
Gohlke, H.1
Klebe, G.2
-
26
-
-
1642357706
-
Themany roles of computation in drug discovery
-
Jorgensen, W. L. (2004) Themany roles of computation in drug discovery. Science 303, 1813-1818.
-
(2004)
Science
, vol.303
, pp. 1813-1818
-
-
Jorgensen, W.L.1
-
27
-
-
11644261806
-
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
-
Morris, G. M., Goodsell, D. S., Halliday, R. S., Huey, R., Hart, W. E., Belew, R. K., and Olson, A. J. (1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J. Comput. Chem. 19, 1639-1662.
-
(1998)
J. Comput. Chem
, vol.19
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.J.7
-
28
-
-
6244283606
-
Critical evaluation of search algorithms for automated molecular docking and database screening
-
Ewing, T. J. A., and Kuntz, I. D. (1997) Critical evaluation of search algorithms for automated molecular docking and database screening. J. Comput. Chem. 18, 1175-1189.
-
(1997)
J. Comput. Chem
, vol.18
, pp. 1175-1189
-
-
Ewing, T.J.A.1
Kuntz, I.D.2
-
29
-
-
0030599010
-
A fast flexible docking method using an incremental construction algorithm
-
Rarey, M., Kramer, B., Lengauer, T., and Klebe, G. (1996) A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol. 261, 470-489.
-
(1996)
J. Mol. Biol
, vol.261
, pp. 470-489
-
-
Rarey, M.1
Kramer, B.2
Lengauer, T.3
Klebe, G.4
-
30
-
-
12144289984
-
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
-
Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., Shaw, D. E., Francis, P., and Shenkin, P. S. (2004) Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J. Med. Chem. 47, 1739-1749.
-
(2004)
J. Med. Chem
, vol.47
, pp. 1739-1749
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
Mainz, D.T.6
Repasky, M.P.7
Knoll, E.H.8
Shelley, M.9
Perry, J.K.10
Shaw, D.E.11
Francis, P.12
Shenkin, P.S.13
-
31
-
-
1642310340
-
Glide: A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening
-
Halgren, T. A., Murphy, R. B., Friesner, R. A., Beard, H. S., Frye, L. L., Pollard, W. T., and Banks, J. L. (2004) Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J. Med. Chem. 47, 1750-1759.
-
(2004)
J. Med. Chem
, vol.47
, pp. 1750-1759
-
-
Halgren, T.A.1
Murphy, R.B.2
Friesner, R.A.3
Beard, H.S.4
Frye, L.L.5
Pollard, W.T.6
Banks, J.L.7
-
32
-
-
0031552362
-
Development and validation of a genetic algorithm for flexible docking
-
Jones, G., Willett, P., Glen, R. C., Leach, A. R., and Taylor, R. (1997) Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol. 267, 727-748.
-
(1997)
J. Mol. Biol
, vol.267
, pp. 727-748
-
-
Jones, G.1
Willett, P.2
Glen, R.C.3
Leach, A.R.4
Taylor, R.5
-
33
-
-
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 Struct. Funct. Genet. 52, 609-623.
-
(2003)
Proteins Struct. Funct. Genet
, 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
-
34
-
-
10044294023
-
An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes
-
Wang, R. X., Lu, Y. P., Fang, X. L., and Wang, S. M. (2004) An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes. J. Chem. Inf. Comput. Sci. 44, 2114-2125.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 2114-2125
-
-
Wang, R.X.1
Lu, Y.P.2
Fang, X.L.3
Wang, S.M.4
-
35
-
-
0031226772
-
Empirical scoring functions. 1. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
-
Eldridge, M. D., Murray, C. W., Auton, T. R., Paolini, G. V., and Mee, R. P. (1997) Empirical scoring functions. 1. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J. Comput. Aided Mol. Des. 11, 425-445.
-
(1997)
J. Comput. Aided Mol. Des
, vol.11
, pp. 425-445
-
-
Eldridge, M.D.1
Murray, C.W.2
Auton, T.R.3
Paolini, G.V.4
Mee, R.P.5
-
36
-
-
0036022960
-
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
-
Wang, R. X., Lai, L. H., and Wang, S. M. (2002) Further development and validation of empirical scoring functions for structure-based binding affinity prediction. J. Comput. Aided Mol. Des. 16, 11-26.
-
(2002)
J. Comput. Aided Mol. Des
, vol.16
, pp. 11-26
-
-
Wang, R.X.1
Lai, L.H.2
Wang, S.M.3
-
37
-
-
26444588137
-
DrugScore(CSD)- knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction
-
Velec, H. F. G., Gohlke, H., and Klebe, G. (2005) DrugScore(CSD)- knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction. J. Med. Chem. 48, 6296-6303.
-
(2005)
J. Med. Chem
, vol.48
, pp. 6296-6303
-
-
Velec, H.F.G.1
Gohlke, H.2
Klebe, G.3
-
38
-
-
0242696091
-
Free energy calculations and ligand binding
-
Brandsdal, B. O., Österberg, F., Almlöf, M., Feierberg, I., Luzhkov, V. B., and Åqvist, J. (2003) Free energy calculations and ligand binding. Adv. Protein Chem. 66, 123-158.
-
(2003)
Adv. Protein Chem
, vol.66
, pp. 123-158
-
-
Brandsdal, B.O.1
Österberg, F.2
Almlöf, M.3
Feierberg, I.4
Luzhkov, V.B.5
Åqvist, J.6
-
39
-
-
0035957732
-
Mechanisms of tetraethylammonium ion block in the KcsA potassium channel
-
Luzhkov, V. B., and Åqvist, J. (2001) Mechanisms of tetraethylammonium ion block in the KcsA potassium channel. FEBS Lett. 495, 191-6.
-
(2001)
FEBS Lett
, vol.495
, pp. 191-196
-
-
Luzhkov, V.B.1
Åqvist, J.2
-
40
-
-
0028155689
-
New method for predicting binding affinity in computer-aided drug design
-
Åqvist, J., Medina, C., and Samuelsson, J. E. (1994) New method for predicting binding affinity in computer-aided drug design. Protein Eng. 7, 385-391.
-
(1994)
Protein Eng
, vol.7
, pp. 385-391
-
-
Åqvist, J.1
Medina, C.2
Samuelsson, J.E.3
-
41
-
-
0035665229
-
The linear interaction energy method for predicting ligand binding free energies
-
Åqvist, J., and Marelius, J. (2001) The linear interaction energy method for predicting ligand binding free energies. Comb. Chem. High Throughput Screen. 4, 613-626.
-
(2001)
Comb. Chem. High Throughput Screen
, vol.4
, pp. 613-626
-
-
Åqvist, J.1
Marelius, J.2
-
42
-
-
0036280661
-
Ligand binding affinities from MD simulations
-
Åqvist, J., Luzhkov, V. B., and Brandsdal, B. O. (2002) Ligand binding affinities from MD simulations. Acc. Chem. Res. 35, 358-365.
-
(2002)
Acc. Chem. Res
, vol.35
, pp. 358-365
-
-
Åqvist, J.1
Luzhkov, V.B.2
Brandsdal, B.O.3
-
43
-
-
7444257387
-
Efficient evaluation of binding free energy using continuum electrostatics solvation
-
Huang, D., and Caflisch, A. (2004) Efficient evaluation of binding free energy using continuum electrostatics solvation. J. Med. Chem. 47, 5791-5797.
-
(2004)
J. Med. Chem
, vol.47
, pp. 5791-5797
-
-
Huang, D.1
Caflisch, A.2
-
44
-
-
2342636434
-
General model for estimation of the inhibition of protein kinases using Monte Carlo simulations
-
Tominaga, Y., and Jorgensen, W. L. (2004) General model for estimation of the inhibition of protein kinases using Monte Carlo simulations. J. Med. Chem. 47, 2534-2549.
-
(2004)
J. Med. Chem
, vol.47
, pp. 2534-2549
-
-
Tominaga, Y.1
Jorgensen, W.L.2
-
45
-
-
0035950792
-
New linear interaction method for binding affinity calculations using a continuumsolvent model
-
Zhou, R. H., Friesner, R. A., Ghosh, A., Rizzo, R. C., Jorgensen, W. L., and Levy, R. M. (2001) New linear interaction method for binding affinity calculations using a continuumsolvent model. J. Phys. Chem. B 105, 10388-10397.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 10388-10397
-
-
Zhou, R.H.1
Friesner, R.A.2
Ghosh, A.3
Rizzo, R.C.4
Jorgensen, W.L.5
Levy, R.M.6
-
46
-
-
1942539324
-
Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics: Application to HIV-1 protease inhibitors
-
Zoete, V., Michielin, O., and Karplus, M. (2003) Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics: application to HIV-1 protease inhibitors. J. Comput. Aided Mol. Des. 17, 861-880.
-
(2003)
J. Comput. Aided Mol. Des
, vol.17
, pp. 861-880
-
-
Zoete, V.1
Michielin, O.2
Karplus, M.3
-
47
-
-
0026596911
-
Calculations of antibody-antigen interactions: Microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603
-
Lee, F. S., Chu, Z. T., Bolger, M. B., and Warshel, A. (1992) Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603. Protein Eng. 5, 215-228.
-
(1992)
Protein Eng
, vol.5
, pp. 215-228
-
-
Lee, F.S.1
Chu, Z.T.2
Bolger, M.B.3
Warshel, A.4
-
48
-
-
0342321950
-
Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA and PDLD/S-LRA calculations of ligands binding to an HIV protease
-
Sham, Y., Chu, Z. T., Tao, H., and Warshel, A. (2000) Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA and PDLD/S-LRA calculations of ligands binding to an HIV protease. Proteins 39, 393-407.
-
(2000)
Proteins
, vol.39
, pp. 393-407
-
-
Sham, Y.1
Chu, Z.T.2
Tao, H.3
Warshel, A.4
-
49
-
-
0034521981
-
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models
-
Kollman, P. A., Massova, I., Reyes, C., Kuhn, B., Huo, S. H., Chong, L., Lee, M., Lee, T., Duan, Y., Wang, W., Donini, O., Cieplak, P., Srinivasan, J., Case, D. A., and Cheatham, T. E. (2000) Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models. Acc. Chem. Res. 33, 889-897.
-
(2000)
Acc. Chem. Res
, vol.33
, pp. 889-897
-
-
Kollman, P.A.1
Massova, I.2
Reyes, C.3
Kuhn, B.4
Huo, S.H.5
Chong, L.6
Lee, M.7
Lee, T.8
Duan, Y.9
Wang, W.10
Donini, O.11
Cieplak, P.12
Srinivasan, J.13
Case, D.A.14
Cheatham, T.E.15
-
50
-
-
33751344549
-
Calculations of solute and solvent entropies from molecular dynamics simulations
-
Carlsson, J., and Åqvist, J. (2006) Calculations of solute and solvent entropies from molecular dynamics simulations. Phys. Chem. Chem. Phys. 8, 5385-5395.
-
(2006)
Phys. Chem. Chem. Phys
, vol.8
, pp. 5385-5395
-
-
Carlsson, J.1
Åqvist, J.2
-
51
-
-
9144243695
-
Potent inhibitors of the Plasmodium falciparum enzymes plasmepsin I and II devoid of cathepsin D inhibitory activity
-
Ersmark, K., Feierberg, I., Bjelic, S., Hamelink, E., Hackett, F., Blackman, M. J., Hulten, J., Samuelsson, B., Åqvist, J., and Hallberg, A. (2004) Potent inhibitors of the Plasmodium falciparum enzymes plasmepsin I and II devoid of cathepsin D inhibitory activity. J. Med. Chem. 47, 110-122.
-
(2004)
J. Med. Chem
, vol.47
, pp. 110-122
-
-
Ersmark, K.1
Feierberg, I.2
Bjelic, S.3
Hamelink, E.4
Hackett, F.5
Blackman, M.J.6
Hulten, J.7
Samuelsson, B.8
Åqvist, J.9
Hallberg, A.10
-
52
-
-
24944590349
-
Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations
-
Ersmark, K., Nervall, M., Hamelink, E., Janka, L. K., Clemente, J. C., Dunn, B. M., Blackman, M. J., Samuelsson, B., Åqvist, J., and Hallberg, A. (2005) Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations. J. Med. Chem. 48, 6090-6106.
-
(2005)
J. Med. Chem
, vol.48
, pp. 6090-6106
-
-
Ersmark, K.1
Nervall, M.2
Hamelink, E.3
Janka, L.K.4
Clemente, J.C.5
Dunn, B.M.6
Blackman, M.J.7
Samuelsson, B.8
Åqvist, J.9
Hallberg, A.10
-
53
-
-
33747177314
-
Plasmepsins as potential targets for new antimalarial therapy
-
Ersmark, K., Samuelsson, B., and Hallberg, A. (2006) Plasmepsins as potential targets for new antimalarial therapy. Med. Res. Rev. 26, 626-666.
-
(2006)
Med. Res. Rev
, vol.26
, pp. 626-666
-
-
Ersmark, K.1
Samuelsson, B.2
Hallberg, A.3
-
54
-
-
33748256153
-
Inhibitor binding to the plasmepsin IVaspartic protease from Plasmodium falciparum
-
Gutiérrez-de-Terán, H., Nervall, M., Ersmark, K., Dunn, B. M., Hallberg, A., and Åqvist, J. (2006) Inhibitor binding to the plasmepsin IVaspartic protease from Plasmodium falciparum. Biochemistry 45, 10529-10541.
-
(2006)
Biochemistry
, vol.45
, pp. 10529-10541
-
-
Gutiérrez-de-Terán, H.1
Nervall, M.2
Ersmark, K.3
Dunn, B.M.4
Hallberg, A.5
Åqvist, J.6
-
55
-
-
33750087338
-
Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor
-
Gutiérrez-de-Terán, H., Nervall, M., Dunn, B. M., Clemente, J. C., and Áqvist, J. (2006) Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor. FEBS Lett. 580, 5910-5916.
-
(2006)
FEBS Lett
, vol.580
, pp. 5910-5916
-
-
Gutiérrez-de-Terán, H.1
Nervall, M.2
Dunn, B.M.3
Clemente, J.C.4
Áqvist, J.5
-
56
-
-
0033594354
-
Potent, low-molecular-weight nonpeptide inhibitors of malarial aspartyl protease plasmepsin II
-
Haque, T. S., Skillman, A. G., Lee, C. E., Habashita, H., Gluzman, I. Y., Ewing, T. J. A., Goldberg, D. E., Kuntz, I. D., and Ellman, J. A. (1999) Potent, low-molecular-weight nonpeptide inhibitors of malarial aspartyl protease plasmepsin II. J. Med. Chem. 42, 1428-1440.
-
(1999)
J. Med. Chem
, vol.42
, pp. 1428-1440
-
-
Haque, T.S.1
Skillman, A.G.2
Lee, C.E.3
Habashita, H.4
Gluzman, I.Y.5
Ewing, T.J.A.6
Goldberg, D.E.7
Kuntz, I.D.8
Ellman, J.A.9
-
57
-
-
2142647173
-
Design, synthesis, and computational affinity prediction of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii
-
Graffner-Nordberg, M., Kolmodin, K., Åqvist, J., Queener, S. F., and Hallberg, A. (2004) Design, synthesis, and computational affinity prediction of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii. Eur. J. Pharm. Sci. 22, 43-54.
-
(2004)
Eur. J. Pharm. Sci
, vol.22
, pp. 43-54
-
-
Graffner-Nordberg, M.1
Kolmodin, K.2
Åqvist, J.3
Queener, S.F.4
Hallberg, A.5
-
58
-
-
0035913056
-
Design, synthesis, computational prediction, and biological evaluation of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii
-
Graffner-Nordberg, M., Kolmodin, K., Åqvist, J., Queener, S. F., and Hallberg, A. (2001) Design, synthesis, computational prediction, and biological evaluation of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii. J. Med. Chem. 44, 2391-402.
-
(2001)
J. Med. Chem
, vol.44
, pp. 2391-2402
-
-
Graffner-Nordberg, M.1
Kolmodin, K.2
Åqvist, J.3
Queener, S.F.4
Hallberg, A.5
-
59
-
-
0034687230
-
Computational predictions of binding affinities to dihydrofolate reductase: Synthesis and biological evaluation of methotrexate analogues
-
Graffner-Nordberg, M., Marelius, J., Ohlsson, S., Persson, A., Swedberg, G., Andersson, P., Andersson, S. E., Åqvist, J., and Hallberg, A. (2000) Computational predictions of binding affinities to dihydrofolate reductase: synthesis and biological evaluation of methotrexate analogues. J. Med. Chem. 43, 3852-61.
-
(2000)
J. Med. Chem
, vol.43
, pp. 3852-3861
-
-
Graffner-Nordberg, M.1
Marelius, J.2
Ohlsson, S.3
Persson, A.4
Swedberg, G.5
Andersson, P.6
Andersson, S.E.7
Åqvist, J.8
Hallberg, A.9
-
60
-
-
0032014129
-
-
Marelius, J., Graffner-Nordberg, M., Hansson, T., Hallberg, A., and Åqvist, J. (1998) Computation of affinity and selectivity: binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases. J. Comput. Aided Drug Des. 12, 119-31.
-
Marelius, J., Graffner-Nordberg, M., Hansson, T., Hallberg, A., and Åqvist, J. (1998) Computation of affinity and selectivity: binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases. J. Comput. Aided Drug Des. 12, 119-31.
-
-
-
-
61
-
-
0035905853
-
Estimation of binding affinities for HEPT and nevirapine analogues with HTV-1 reverse transcriptase via Monte Carlo simulations
-
Rizzo, R. C., Tirado-Rives, J., and Jorgensen, W. L. (2001) Estimation of binding affinities for HEPT and nevirapine analogues with HTV-1 reverse transcriptase via Monte Carlo simulations. J. Med. Chem. 44, 145-154.
-
(2001)
J. Med. Chem
, vol.44
, pp. 145-154
-
-
Rizzo, R.C.1
Tirado-Rives, J.2
Jorgensen, W.L.3
-
62
-
-
0037019283
-
Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations
-
Rizzo, R. C., Udier-Blagovic, M., Wang, D. P., Watkins, E. K., Smith, M. B. K., Smith, R. H., Tirado-Rives, J., and Jorgensen, W. L. (2002) Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations. J. Med. Chem. 45, 2970-2987.
-
(2002)
J. Med. Chem
, vol.45
, pp. 2970-2987
-
-
Rizzo, R.C.1
Udier-Blagovic, M.2
Wang, D.P.3
Watkins, E.K.4
Smith, M.B.K.5
Smith, R.H.6
Tirado-Rives, J.7
Jorgensen, W.L.8
-
63
-
-
0034722975
-
Validation of a model for the complex of HIV-1 reverse transcriptase with sustiva through computation of resistance profiles
-
Rizzo, R. C., Wang, D. P., Tirado-Rives, J., and Jorgensen, W. L. (2000) Validation of a model for the complex of HIV-1 reverse transcriptase with sustiva through computation of resistance profiles. J. Am. Chem. Soc. 122, 12898-12900.
-
(2000)
J. Am. Chem. Soc
, vol.122
, pp. 12898-12900
-
-
Rizzo, R.C.1
Wang, D.P.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
64
-
-
20644437755
-
Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method
-
Smith, R. H., Jorgensen, W. L., Tirado-Rives, J., Lamb, M. L., Janssen, P. A. J., Michejda, C. J., and Smith, M. B. K. (1998) Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method. J. Med. Chem. 41, 5272-5286.
-
(1998)
J. Med. Chem
, vol.41
, pp. 5272-5286
-
-
Smith, R.H.1
Jorgensen, W.L.2
Tirado-Rives, J.3
Lamb, M.L.4
Janssen, P.A.J.5
Michejda, C.J.6
Smith, M.B.K.7
-
65
-
-
33646442795
-
In silico discovery of beta-secretase inhibitors
-
Huang, D. Z., Luthi, U., Kolb, P., Cecchini, M., Barberis, A., and Caflisch, A. (2006) In silico discovery of beta-secretase inhibitors. J. Am. Chem. Soc. 128, 5436-5443.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 5436-5443
-
-
Huang, D.Z.1
Luthi, U.2
Kolb, P.3
Cecchini, M.4
Barberis, A.5
Caflisch, A.6
-
66
-
-
0037187412
-
Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: Insight into structure-based ligand design
-
Huo, S., Wang, J., Cieplak, P., Kollman, P. A., and Kuntz, I. D. (2002) Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design. J. Med. Chem. 45, 1412-1419.
-
(2002)
J. Med. Chem
, vol.45
, pp. 1412-1419
-
-
Huo, S.1
Wang, J.2
Cieplak, P.3
Kollman, P.A.4
Kuntz, I.D.5
-
67
-
-
0032560959
-
Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate-DNA helices
-
Srinivasan, J., Cheatham, T. E., Cieplak, P., Kollman, P. A., and Case, D. A. (1998) Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate-DNA helices. J. Am. Chem. Soc. 120, 9401-9409.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 9401-9409
-
-
Srinivasan, J.1
Cheatham, T.E.2
Cieplak, P.3
Kollman, P.A.4
Case, D.A.5
-
68
-
-
84961980685
-
Binding of a diverse set of ligands to avidin and streptavidin: An accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models
-
Kuhn, B., and Kollman, P. A. (2000) Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models. J. Med. Chem. 43, 3786-3791.
-
(2000)
J. Med. Chem
, vol.43
, pp. 3786-3791
-
-
Kuhn, B.1
Kollman, P.A.2
-
69
-
-
33744832614
-
An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression
-
Becker, O. M., Dhanoa, D. S., Marantz, Y., Chen, D. L., Shacham, S., Cheruku, S., Heifetz, A., Mohanty, P., Fichman, M., Sharadendu, A., Nudelman, R., Kauffman, M., and Noiman, S. (2006) An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression. J. Med. Chem. 49, 3116-3135.
-
(2006)
J. Med. Chem
, vol.49
, pp. 3116-3135
-
-
Becker, O.M.1
Dhanoa, D.S.2
Marantz, Y.3
Chen, D.L.4
Shacham, S.5
Cheruku, S.6
Heifetz, A.7
Mohanty, P.8
Fichman, M.9
Sharadendu, A.10
Nudelman, R.11
Kauffman, M.12
Noiman, S.13
-
70
-
-
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
-
71
-
-
33746869326
-
Catalysis and linear free energy relationships in aspartic proteases
-
Bjelic, S., and Åqvist, J. (2006) Catalysis and linear free energy relationships in aspartic proteases. Biochemistry 45, 7709-7723.
-
(2006)
Biochemistry
, vol.45
, pp. 7709-7723
-
-
Bjelic, S.1
Åqvist, J.2
-
72
-
-
0035521154
-
Aspartic proteases of Plasmodium falciparum and other parasitic protozoa as drug targets
-
Coombs, G. H., Goldberg, D. E., Klemba, M., Berry, C., Kay, J., and Mottram, J. C. (2001) Aspartic proteases of Plasmodium falciparum and other parasitic protozoa as drug targets. Trends Parasitol. 17, 532-537.
-
(2001)
Trends Parasitol
, vol.17
, pp. 532-537
-
-
Coombs, G.H.1
Goldberg, D.E.2
Klemba, M.3
Berry, C.4
Kay, J.5
Mottram, J.C.6
-
73
-
-
0037154180
-
Four plasmepsins are active in the Plasmodium falciparum food vacuole, including a protease with an active-site histidine
-
Banerjee, R., Liu, J., Beatty, W., Pelosof, L., Klemba, M., and Goldberg, D. E. (2002) Four plasmepsins are active in the Plasmodium falciparum food vacuole, including a protease with an active-site histidine. Proc. Natl. Acad. Sci. USA. 99, 990-995.
-
(2002)
Proc. Natl. Acad. Sci. USA
, vol.99
, pp. 990-995
-
-
Banerjee, R.1
Liu, J.2
Beatty, W.3
Pelosof, L.4
Klemba, M.5
Goldberg, D.E.6
-
74
-
-
0036882390
-
Structure and mechanism of the pepsin-like family of aspartic peptidases
-
Dunn, B. M. (2002) Structure and mechanism of the pepsin-like family of aspartic peptidases. Chem. Rev. 102, 4431-4458.
-
(2002)
Chem. Rev
, vol.102
, pp. 4431-4458
-
-
Dunn, B.M.1
-
75
-
-
0038184354
-
HIV-1 protease: Mechanism and drug discovery
-
Brik, A., and Wong, C. H. (2003) HIV-1 protease: mechanism and drug discovery. Org. Biomol. Chem. 1, 5-14.
-
(2003)
Org. Biomol. Chem
, vol.1
, pp. 5-14
-
-
Brik, A.1
Wong, C.H.2
-
76
-
-
0032971605
-
A distinct member of the aspartic proteinase gene family from the human malaria parasite Plasmodium falciparum
-
Berry, C., Humphreys, M. J., Matharu, P., Granger, R., Horrocks, P., Moon, R. P., Certa, U., Ridley, R. G., Bur, D., and Kay, J. (1999) A distinct member of the aspartic proteinase gene family from the human malaria parasite Plasmodium falciparum. FEBS Lett. 447, 149-154.
-
(1999)
FEBS Lett
, vol.447
, pp. 149-154
-
-
Berry, C.1
Humphreys, M.J.2
Matharu, P.3
Granger, R.4
Horrocks, P.5
Moon, R.P.6
Certa, U.7
Ridley, R.G.8
Bur, D.9
Kay, J.10
-
77
-
-
0035940264
-
Energetics and dynamics of enzymatic reactions
-
Villa, J., and Warshel, A. (2001) Energetics and dynamics of enzymatic reactions. J. Phys. Chem. B 105, 7887-7907.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 7887-7907
-
-
Villa, J.1
Warshel, A.2
-
78
-
-
4243810035
-
Simulation of enzymereactions using valence-bond force-fields and other hybrid quantum-classical approaches
-
Åqvist, J., and Warshel, A. (1993) Simulation of enzymereactions using valence-bond force-fields and other hybrid quantum-classical approaches. Chem. Rev. 93, 2523-2544.
-
(1993)
Chem. Rev
, vol.93
, pp. 2523-2544
-
-
Åqvist, J.1
Warshel, A.2
-
79
-
-
21244497608
-
Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis
-
Friesner, R. A., and Guallar, V. (2005) Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. Annu. Rev. Phys. Chem. 56, 389-427.
-
(2005)
Annu. Rev. Phys. Chem
, vol.56
, pp. 389-427
-
-
Friesner, R.A.1
Guallar, V.2
-
80
-
-
0042622380
-
SWISS-MODEL: An automated protein homology-modeling server
-
Schwede, T., Kopp, J., Guex, N., and Peitsch, M. C. (2003) SWISS-MODEL: an automated protein homology-modeling server. Nucleic Acids Res. 31, 3381-3385.
-
(2003)
Nucleic Acids Res
, vol.31
, pp. 3381-3385
-
-
Schwede, T.1
Kopp, J.2
Guex, N.3
Peitsch, M.C.4
-
81
-
-
0038324472
-
Inhibitors of the Plasmodium falciparum parasite aspartic protease plasmepsin II as potential antimalarial agents
-
Boss, C., Richard-Bildstein, S., Weller, T., Fischli, W., Meyer, S., and Binkert, C. (2003) Inhibitors of the Plasmodium falciparum parasite aspartic protease plasmepsin II as potential antimalarial agents. Curr. Med. Chem. 10, 883-907.
-
(2003)
Curr. Med. Chem
, vol.10
, pp. 883-907
-
-
Boss, C.1
Richard-Bildstein, S.2
Weller, T.3
Fischli, W.4
Meyer, S.5
Binkert, C.6
-
82
-
-
21244486379
-
X-ray structure of plasmepsin II complexed with a potent achiral inhibitor
-
Prade, L., Jones, A. F., Boss, C., Bildstein, S. R., Meyer, S., Binkert, C., and Bur, D. (2005) X-ray structure of plasmepsin II complexed with a potent achiral inhibitor. J. Biol. Chem. 280, 23837-23843.
-
(2005)
J. Biol. Chem
, vol.280
, pp. 23837-23843
-
-
Prade, L.1
Jones, A.F.2
Boss, C.3
Bildstein, S.R.4
Meyer, S.5
Binkert, C.6
Bur, D.7
-
83
-
-
33746276423
-
-
Hof, F., Schutz, A., Fah, C., Meyer, S., Bur, D., Liu, J., Goldberg, D. E., and Diederich, F. (2006) Starving the malaria parasite: inhibitors active against the aspartic proteases plasmepsins I, II, and IV. Angew. Chem. Int. Ed. 45, 2138-2141.
-
Hof, F., Schutz, A., Fah, C., Meyer, S., Bur, D., Liu, J., Goldberg, D. E., and Diederich, F. (2006) Starving the malaria parasite: inhibitors active against the aspartic proteases plasmepsins I, II, and IV. Angew. Chem. Int. Ed. 45, 2138-2141.
-
-
-
-
84
-
-
15644376141
-
Cyclic HIV-1 protease inhibitors derived from mannitol: Synthesis, inhibitory potencies, and computational predictions of binding affinities
-
Hulten, J., Bonham, N. M., Nillroth, U., Hansson, T., Zuccarello, G., Bouzide, A., Åqvist, J., Classon, B., Danielson, U. H., Karlen, A., Kvarnstrom, I., Samuelsson, B., and Hallberg, A. (1997) Cyclic HIV-1 protease inhibitors derived from mannitol: synthesis, inhibitory potencies, and computational predictions of binding affinities. J. Med. Chem. 40, 885-97.
-
(1997)
J. Med. Chem
, vol.40
, pp. 885-897
-
-
Hulten, J.1
Bonham, N.M.2
Nillroth, U.3
Hansson, T.4
Zuccarello, G.5
Bouzide, A.6
Åqvist, J.7
Classon, B.8
Danielson, U.H.9
Karlen, A.10
Kvarnstrom, I.11
Samuelsson, B.12
Hallberg, A.13
-
85
-
-
0036900890
-
Structures of Ser205 mutant plasmepsin II from Plasmodium falciparum at 1.8 angstrom in complex with the inhibitors rs367 and rs370
-
Asojo, O. A., Afonina, E., Gulnik, S. V., Yu, B., Erickson, J. W., Randad, R., Medjahed, D., and Silva, A. M. (2002) Structures of Ser205 mutant plasmepsin II from Plasmodium falciparum at 1.8 angstrom in complex with the inhibitors rs367 and rs370. Acta Crystallogr. D Biol. Crystallogr. D 58, 2001-2008.
-
(2002)
Acta Crystallogr. D Biol. Crystallogr. D
, vol.58
, pp. 2001-2008
-
-
Asojo, O.A.1
Afonina, E.2
Gulnik, S.V.3
Yu, B.4
Erickson, J.W.5
Randad, R.6
Medjahed, D.7
Silva, A.M.8
-
86
-
-
0037436389
-
Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum
-
Asojo, O. A., Gulnik, S. V., Afonina, E., Yu, B., Ellman, J. A., Haque, T. S., and Silva, A. M. (2003) Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum. J. Mol. Biol. 327, 173-181.
-
(2003)
J. Mol. Biol
, vol.327
, pp. 173-181
-
-
Asojo, O.A.1
Gulnik, S.V.2
Afonina, E.3
Yu, B.4
Ellman, J.A.5
Haque, T.S.6
Silva, A.M.7
-
87
-
-
0032924352
-
Crystal structure of the novel aspartic proteinase zymogen proplasmepsin II from Plasmodium falciparum
-
Bernstein, N. K., Cherney, M. M., Loetscher, H., Ridley, R. G., and James, M. N. G. (1999) Crystal structure of the novel aspartic proteinase zymogen proplasmepsin II from Plasmodium falciparum. Nat. Struct. Biol. 6, 32-37.
-
(1999)
Nat. Struct. Biol
, vol.6
, pp. 32-37
-
-
Bernstein, N.K.1
Cherney, M.M.2
Loetscher, H.3
Ridley, R.G.4
James, M.N.G.5
-
88
-
-
16044374702
-
Structure and inhibition of plasmepsin II, a hemoglobin-degrading enzyme from Plasmodium falciparum
-
Silva, A. M., Lee, A. Y., Gulnik, S. V., Majer, P., Collins, J., Bhat, T. N., Collins, P. J., Cachau, R. E., Luker, K. E., Gluzman, I. Y., Francis, S. E., Oksman, A., Goldberg, D. E., and Erickson, J. W. (1996) Structure and inhibition of plasmepsin II, a hemoglobin-degrading enzyme from Plasmodium falciparum. Proc. Natl. Acad. Sci. USA. 93, 10034-10039.
-
(1996)
Proc. Natl. Acad. Sci. USA
, vol.93
, pp. 10034-10039
-
-
Silva, A.M.1
Lee, A.Y.2
Gulnik, S.V.3
Majer, P.4
Collins, J.5
Bhat, T.N.6
Collins, P.J.7
Cachau, R.E.8
Luker, K.E.9
Gluzman, I.Y.10
Francis, S.E.11
Oksman, A.12
Goldberg, D.E.13
Erickson, J.W.14
-
89
-
-
0034699496
-
Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease
-
Tyndall, J. D. A., Reid, R. C., Tyssen, D. P., Jardine, D. K., Todd, B., Passmore, M., March, D. R., Pattenden, L. K., Bergman, D. A., Alewood, D., Hu, S. H., Alewood, P. F., Birch, C. J., Martin, J. L., and Fairlie, D. P. (2000) Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J. Med. Chem. 43, 3495-3504.
-
(2000)
J. Med. Chem
, vol.43
, pp. 3495-3504
-
-
Tyndall, J.D.A.1
Reid, R.C.2
Tyssen, D.P.3
Jardine, D.K.4
Todd, B.5
Passmore, M.6
March, D.R.7
Pattenden, L.K.8
Bergman, D.A.9
Alewood, D.10
Hu, S.H.11
Alewood, P.F.12
Birch, C.J.13
Martin, J.L.14
Fairlie, D.P.15
-
90
-
-
11144306533
-
Beta-strand mimetics
-
Loughlin, W. A., Tyndall, J. D. A., Glenn, M. P., and Fairlie, D. P. (2004) Beta-strand mimetics. Chem. Rev. 104, 6085-6117.
-
(2004)
Chem. Rev
, vol.104
, pp. 6085-6117
-
-
Loughlin, W.A.1
Tyndall, J.D.A.2
Glenn, M.P.3
Fairlie, D.P.4
-
91
-
-
0037780064
-
High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor
-
Nezami, A., Kimura, T., Hidaka, K., Kiso, A., Liu, J., Kiso, Y., Goldberg, D. E., and Freire, E. (2003) High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor. Biochemistry 42, 8459-8464.
-
(2003)
Biochemistry
, vol.42
, pp. 8459-8464
-
-
Nezami, A.1
Kimura, T.2
Hidaka, K.3
Kiso, A.4
Liu, J.5
Kiso, Y.6
Goldberg, D.E.7
Freire, E.8
-
92
-
-
0031282557
-
Plasmodium falciparum, P. vivax, and P. malariae: A comparison of the active site properties of plasmepsins cloned and expressed from three different species of the malaria parasite
-
Westling, J., Yowell, C. A., Majer, P., Erickson, J. W., Dame, J. B., and Dunn, B. M. (1997) Plasmodium falciparum, P. vivax, and P. malariae: a comparison of the active site properties of plasmepsins cloned and expressed from three different species of the malaria parasite. Exp. Parasitol. 87, 185-193.
-
(1997)
Exp. Parasitol
, vol.87
, pp. 185-193
-
-
Westling, J.1
Yowell, C.A.2
Majer, P.3
Erickson, J.W.4
Dame, J.B.5
Dunn, B.M.6
-
93
-
-
0038630491
-
Structural insights into the activation of P. vivax plasmepsin
-
Bernstein, N. K., Cherney, M. M., Yowell, C. A., Dame, J. B., and James, M. N. (2003) Structural insights into the activation of P. vivax plasmepsin. J. Mol. Biol. 329, 505-524.
-
(2003)
J. Mol. Biol
, vol.329
, pp. 505-524
-
-
Bernstein, N.K.1
Cherney, M.M.2
Yowell, C.A.3
Dame, J.B.4
James, M.N.5
-
94
-
-
33646573016
-
Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor
-
Clemente, J. C., Govindasamy, L., Madabushi, A., Fisher, S. Z., Moose, R. E., Yowell, C. A., Hidaka, K., Kimura, T., Hayashi, Y., Kiso, Y., Agbandje-McKenna, M., Dame, J. B., Dunn, B. M., and McKenna, R. (2006) Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor. Acta Crystallogr. D. Biol. Crystallogr. 62, 246-252.
-
(2006)
Acta Crystallogr. D. Biol. Crystallogr
, vol.62
, pp. 246-252
-
-
Clemente, J.C.1
Govindasamy, L.2
Madabushi, A.3
Fisher, S.Z.4
Moose, R.E.5
Yowell, C.A.6
Hidaka, K.7
Kimura, T.8
Hayashi, Y.9
Kiso, Y.10
Agbandje-McKenna, M.11
Dame, J.B.12
Dunn, B.M.13
McKenna, R.14
-
95
-
-
0002496235
-
Calculation of ligand binding free energies from molecular dynamics simulations
-
Marelius, J., Hansson, T., and Åqvist, J. (1998) Calculation of ligand binding free energies from molecular dynamics simulations. Int. J. Quantum Chem. 69, 77-88.
-
(1998)
Int. J. Quantum Chem
, vol.69
, pp. 77-88
-
-
Marelius, J.1
Hansson, T.2
Åqvist, J.3
-
96
-
-
0030134110
-
On the validity of electrostatic linear response in polar solvents
-
Åqvist, J., and Hansson, T. (1996) On the validity of electrostatic linear response in polar solvents. J. Phys. Chem. 100, 9512-9521.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 9512-9521
-
-
Åqvist, J.1
Hansson, T.2
-
97
-
-
0024344021
-
Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 Å resolution
-
Miller, M., Schneider, J., Sathyanarayana, B. K., Toth, M. V., Marshall, G. R., Clawson, L., Selk, L., Kent, S. B. H., and Wlodawer, A. (1989) Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 Å resolution. Science 246, 1149-1152.
-
(1989)
Science
, vol.246
, pp. 1149-1152
-
-
Miller, M.1
Schneider, J.2
Sathyanarayana, B.K.3
Toth, M.V.4
Marshall, G.R.5
Clawson, L.6
Selk, L.7
Kent, S.B.H.8
Wlodawer, A.9
-
98
-
-
8644243887
-
Search for substrate-based inhibitors fitting the S-2′ space of malarial aspartic protease plasmepsin II
-
Kiso, A., Hidaka, K., Kimura, T., Hayashi, Y., Nezami, A., Freire, E., and Kiso, Y. (2004) Search for substrate-based inhibitors fitting the S-2′ space of malarial aspartic protease plasmepsin II. J. Pept. Sci. 10, 641-647.
-
(2004)
J. Pept. Sci
, vol.10
, pp. 641-647
-
-
Kiso, A.1
Hidaka, K.2
Kimura, T.3
Hayashi, Y.4
Nezami, A.5
Freire, E.6
Kiso, Y.7
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