-
1
-
-
34548421643
-
Thermodynamics of binding interactions in the rational drug design process
-
Holdgate, G. A. Thermodynamics of binding interactions in the rational drug design process Expert Opin. Drug Discovery 2007, 2, 1103-1114
-
(2007)
Expert Opin. Drug Discovery
, vol.2
, pp. 1103-1114
-
-
Holdgate, G.A.1
-
2
-
-
70349731747
-
A thermodynamic approach to the affinity optimization of drug candidates
-
Freire, E. A thermodynamic approach to the affinity optimization of drug candidates Chem. Biol. Drug Des. 2009, 74, 468-472
-
(2009)
Chem. Biol. Drug Des.
, vol.74
, pp. 468-472
-
-
Freire, E.1
-
3
-
-
77957237209
-
Enthalpic efficiency of ligand binding
-
Ferenczy, G. G.; Keseru, G. M. Enthalpic efficiency of ligand binding J. Chem. Inf. Model. 2010, 50, 1536-1541
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1536-1541
-
-
Ferenczy, G.G.1
Keseru, G.M.2
-
4
-
-
84859313336
-
Thermodynamic studies for drug design and screening
-
Garbett, N. C.; Chaires, J. B. Thermodynamic studies for drug design and screening Expert Opin. Drug Discovery 2012, 7, 299-314
-
(2012)
Expert Opin. Drug Discovery
, vol.7
, pp. 299-314
-
-
Garbett, N.C.1
Chaires, J.B.2
-
5
-
-
84926158682
-
Applying thermodynamic profiling in lead finding and optimization
-
Klebe, G. Applying thermodynamic profiling in lead finding and optimization Nature Rev. Drug Discovery 2015, 14, 95-110
-
(2015)
Nature Rev. Drug Discovery
, vol.14
, pp. 95-110
-
-
Klebe, G.1
-
6
-
-
52049123291
-
Do enthalpy and entropy distinguish first in class from best in class?
-
Freire, E. Do enthalpy and entropy distinguish first in class from best in class? Drug Discovery Today 2008, 13, 869-874
-
(2008)
Drug Discovery Today
, vol.13
, pp. 869-874
-
-
Freire, E.1
-
7
-
-
56549131177
-
The thermodynamics of protein-ligand interaction and solvation: Insights for ligand design
-
Olsson, T. S.; Williams, M. A.; Pitt, W. R.; Ladbury, J. E. The thermodynamics of protein-ligand interaction and solvation: insights for ligand design J. Mol. Biol. 2008, 384, 1002-1017
-
(2008)
J. Mol. Biol.
, vol.384
, pp. 1002-1017
-
-
Olsson, T.S.1
Williams, M.A.2
Pitt, W.R.3
Ladbury, J.E.4
-
8
-
-
74149083849
-
Adding calorimetric data to decision making in lead discovery: A hot tip
-
Ladbury, J. E.; Klebe, G.; Freire, E. Adding calorimetric data to decision making in lead discovery: a hot tip Nature Rev. Drug Discovery 2010, 9, 23-27
-
(2010)
Nature Rev. Drug Discovery
, vol.9
, pp. 23-27
-
-
Ladbury, J.E.1
Klebe, G.2
Freire, E.3
-
9
-
-
80255126234
-
Finding a better path to drug selectivity
-
Kawasaki, Y.; Freire, E. Finding a better path to drug selectivity Drug Discovery Today 2011, 16, 985-990
-
(2011)
Drug Discovery Today
, vol.16
, pp. 985-990
-
-
Kawasaki, Y.1
Freire, E.2
-
10
-
-
34248336220
-
Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations
-
Muzammil, S.; Armstrong, A. A.; Kang, L. W.; Jakalian, A.; Bonneau, P. R.; Schmelmer, V.; Amzel, L. M.; Freire, E. Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations J. Virol. 2007, 81, 5144-5154
-
(2007)
J. Virol.
, vol.81
, pp. 5144-5154
-
-
Muzammil, S.1
Armstrong, A.A.2
Kang, L.W.3
Jakalian, A.4
Bonneau, P.R.5
Schmelmer, V.6
Amzel, L.M.7
Freire, E.8
-
11
-
-
24344452953
-
Binding thermodynamics of statins to HMG-CoA reductase
-
Carbonell, T.; Freire, E. Binding thermodynamics of statins to HMG-CoA reductase Biochemistry 2005, 44, 11741-11748
-
(2005)
Biochemistry
, vol.44
, pp. 11741-11748
-
-
Carbonell, T.1
Freire, E.2
-
12
-
-
77957229353
-
Thermodynamics guided lead discovery and optimization
-
Ferenczy, G. G.; Keseru, G. M. Thermodynamics guided lead discovery and optimization Drug Discovery Today 2010, 15, 919-932
-
(2010)
Drug Discovery Today
, vol.15
, pp. 919-932
-
-
Ferenczy, G.G.1
Keseru, G.M.2
-
13
-
-
0018607313
-
Fundamental difference between the molecular interactions of agonists and antagonists with the beta-adrenergic receptor
-
Weiland, G. A.; Minneman, K. P.; Molinoff, P. B. Fundamental difference between the molecular interactions of agonists and antagonists with the beta-adrenergic receptor Nature 1979, 281, 114-117
-
(1979)
Nature
, vol.281
, pp. 114-117
-
-
Weiland, G.A.1
Minneman, K.P.2
Molinoff, P.B.3
-
14
-
-
67649840628
-
Contribution of binding enthalpy and entropy to affinity of antagonist and agonist binding at human and guinea pig histamine H(1)-receptor
-
Wittmann, H. J.; Seifert, R.; Strasser, A. Contribution of binding enthalpy and entropy to affinity of antagonist and agonist binding at human and guinea pig histamine H(1)-receptor Mol. Pharmacol. 2009, 76, 25-37
-
(2009)
Mol. Pharmacol.
, vol.76
, pp. 25-37
-
-
Wittmann, H.J.1
Seifert, R.2
Strasser, A.3
-
15
-
-
4644330949
-
Thermodynamics of binding of d -galactose and deoxy derivatives thereof to the l -arabinose-binding protein
-
Daranas, A. H.; Shimizu, H.; Homans, S. W. Thermodynamics of binding of d -galactose and deoxy derivatives thereof to the l -arabinose-binding protein J. Am. Chem. Soc. 2004, 126, 11870-11876
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 11870-11876
-
-
Daranas, A.H.1
Shimizu, H.2
Homans, S.W.3
-
16
-
-
34047136004
-
Global changes in local protein dynamics reduce the entropic cost of carbohydrate binding in the arabinose-binding protein
-
MacRaild, C. A.; Daranas, A. H.; Bronowska, A.; Homans, S. W. Global changes in local protein dynamics reduce the entropic cost of carbohydrate binding in the arabinose-binding protein J. Mol. Biol. 2007, 368, 822-832
-
(2007)
J. Mol. Biol.
, vol.368
, pp. 822-832
-
-
MacRaild, C.A.1
Daranas, A.H.2
Bronowska, A.3
Homans, S.W.4
-
17
-
-
77953889900
-
Comparison of entropic contributions to binding in a "hydrophilic" versus "hydrophobic" ligand-protein interaction
-
Syme, N. R.; Dennis, C.; Bronowska, A.; Paesen, G. C.; Homans, S. W. Comparison of entropic contributions to binding in a "hydrophilic" versus "hydrophobic" ligand-protein interaction J. Am. Chem. Soc. 2010, 132, 8682-8689
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 8682-8689
-
-
Syme, N.R.1
Dennis, C.2
Bronowska, A.3
Paesen, G.C.4
Homans, S.W.5
-
18
-
-
0032438147
-
The importance of cooperativity for the properties of liquid water
-
Luck, W. A. P. The importance of cooperativity for the properties of liquid water J. Mol. Struct. 1998, 448, 131-142
-
(1998)
J. Mol. Struct.
, vol.448
, pp. 131-142
-
-
Luck, W.A.P.1
-
19
-
-
0034662896
-
Cooperativity and hydrogen bonding network in water clusters
-
Xantheas, S. S. Cooperativity and hydrogen bonding network in water clusters Chem. Phys. 2000, 258, 225-231
-
(2000)
Chem. Phys.
, vol.258
, pp. 225-231
-
-
Xantheas, S.S.1
-
20
-
-
80955158556
-
Perspective on the structure of liquid water
-
Nilsson, A.; Pettersson, L. G. M. Perspective on the structure of liquid water Chem. Phys. 2011, 389, 1-34
-
(2011)
Chem. Phys.
, vol.389
, pp. 1-34
-
-
Nilsson, A.1
Pettersson, L.G.M.2
-
22
-
-
77950503976
-
Virtual screening: An endless staircase?
-
Schneider, G. Virtual screening: an endless staircase? Nature Rev. Drug Discovery 2010, 9, 273-276
-
(2010)
Nature Rev. Drug Discovery
, vol.9
, pp. 273-276
-
-
Schneider, G.1
-
23
-
-
84877768087
-
Entropy-enthalpy compensation: Role and ramifications in biomolecular ligand recognition and design
-
Chodera, J. D.; Mobley, D. L. Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design Annu. Rev. Biophys. 2013, 42, 121-142
-
(2013)
Annu. Rev. Biophys.
, vol.42
, pp. 121-142
-
-
Chodera, J.D.1
Mobley, D.L.2
-
24
-
-
0029395478
-
Win some, lose some: Enthalpy-entropy compensation in weak intermolecular interactions
-
Dunitz, J. D. Win some, lose some: enthalpy-entropy compensation in weak intermolecular interactions Chem. Biol. 1995, 2, 709-712
-
(1995)
Chem. Biol.
, vol.2
, pp. 709-712
-
-
Dunitz, J.D.1
-
25
-
-
79956145674
-
Systematic errors in isothermal titration calorimetry: Concentrations and baselines
-
Tellinghuisen, J.; Chodera, J. D. Systematic errors in isothermal titration calorimetry: concentrations and baselines Anal. Biochem. 2011, 414, 297-299
-
(2011)
Anal. Biochem.
, vol.414
, pp. 297-299
-
-
Tellinghuisen, J.1
Chodera, J.D.2
-
26
-
-
0035965868
-
Heat does not come in different colours: Entropy-enthalpy compensation, free energy windows, quantum confinement, pressure perturbation calorimetry, solvation and the multiple causes of heat capacity effects in biomolecular interactions
-
Cooper, A.; Johnson, C. M.; Lakey, J. H.; Nollmann, M. Heat does not come in different colours: entropy-enthalpy compensation, free energy windows, quantum confinement, pressure perturbation calorimetry, solvation and the multiple causes of heat capacity effects in biomolecular interactions Biophys. Chem. 2001, 93, 215-230
-
(2001)
Biophys. Chem.
, vol.93
, pp. 215-230
-
-
Cooper, A.1
Johnson, C.M.2
Lakey, J.H.3
Nollmann, M.4
-
27
-
-
78650099291
-
Pressure perturbation calorimetry and the thermodynamics of noncovalent interactions in water: Comparison of protein-protein, protein-ligand, and cyclodextrin-adamantane complexes
-
Cameron, D. L.; Jakus, J.; Pauleta, S. R.; Pettigrew, G. W.; Cooper, A. Pressure perturbation calorimetry and the thermodynamics of noncovalent interactions in water: comparison of protein-protein, protein-ligand, and cyclodextrin-adamantane complexes J. Phys. Chem. B 2010, 114, 16228-16235
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 16228-16235
-
-
Cameron, D.L.1
Jakus, J.2
Pauleta, S.R.3
Pettigrew, G.W.4
Cooper, A.5
-
28
-
-
78649674883
-
Protein heat capacity: An anomaly that maybe never was
-
Cooper, A. Protein heat capacity: an anomaly that maybe never was J. Phys. Chem. Lett. 2010, 1, 3298-3304
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 3298-3304
-
-
Cooper, A.1
-
29
-
-
0035226253
-
Isothermal titration calorimetry in drug discovery
-
Ward, W. H.; Holdgate, G. A. Isothermal titration calorimetry in drug discovery Prog. Med. Chem. 2001, 38, 309-376
-
(2001)
Prog. Med. Chem.
, vol.38
, pp. 309-376
-
-
Ward, W.H.1
Holdgate, G.A.2
-
30
-
-
0034953839
-
Making cool drugs hot: Isothermal titration calorimetry as a tool to study binding energetics
-
168, 170 passim
-
Holdgate, G. A. Making cool drugs hot: isothermal titration calorimetry as a tool to study binding energetics BioTechniques 2001, 31, 164-166 168, 170 passim.
-
(2001)
BioTechniques
, vol.31
, pp. 164-166
-
-
Holdgate, G.A.1
-
31
-
-
43949128085
-
PDBcal: A comprehensive dataset for receptor-ligand interactions with three-dimensional structures and binding thermodynamics from isothermal titration calorimetry
-
Li, L.; Dantzer, J. J.; Nowacki, J.; O'Callaghan, B. J.; Meroueh, S. O. PDBcal: a comprehensive dataset for receptor-ligand interactions with three-dimensional structures and binding thermodynamics from isothermal titration calorimetry Chem. Biol. Drug Des. 2008, 71, 529-532
-
(2008)
Chem. Biol. Drug Des.
, vol.71
, pp. 529-532
-
-
Li, L.1
Dantzer, J.J.2
Nowacki, J.3
O'Callaghan, B.J.4
Meroueh, S.O.5
-
32
-
-
34250195790
-
Histamine H3-receptor agonists and imidazole-based H3-receptor antagonists can be thermodynamically discriminated
-
Harper, E. A.; Black, J. W. Histamine H3-receptor agonists and imidazole-based H3-receptor antagonists can be thermodynamically discriminated Br. J. Pharmacol. 2007, 151, 504-517
-
(2007)
Br. J. Pharmacol.
, vol.151
, pp. 504-517
-
-
Harper, E.A.1
Black, J.W.2
-
33
-
-
0035852865
-
Van't Hoff and calorimetric enthalpies from isothermal titration calorimetry: Are there significant discrepancies?
-
Horn, J. R.; Russell, D.; Lewis, E. A.; Murphy, K. P. Van't Hoff and calorimetric enthalpies from isothermal titration calorimetry: are there significant discrepancies? Biochemistry 2001, 40, 1774-1778
-
(2001)
Biochemistry
, vol.40
, pp. 1774-1778
-
-
Horn, J.R.1
Russell, D.2
Lewis, E.A.3
Murphy, K.P.4
-
35
-
-
0029064484
-
Significant discrepancies between van't Hoff and calorimetric enthalpies
-
Naghibi, H.; Tamura, A.; Sturtevant, J. M. Significant discrepancies between van't Hoff and calorimetric enthalpies Proc. Natl. Acad. Sci. U. S. A. 1995, 92, 5597-5599
-
(1995)
Proc. Natl. Acad. Sci. U. S. A.
, vol.92
, pp. 5597-5599
-
-
Naghibi, H.1
Tamura, A.2
Sturtevant, J.M.3
-
36
-
-
0030995171
-
Significant discrepancies between van't Hoff and calorimetric enthalpies. III
-
Liu, Y.; Sturtevant, J. M. Significant discrepancies between van't Hoff and calorimetric enthalpies. III Biophys. Chem. 1997, 64, 121-126
-
(1997)
Biophys. Chem.
, vol.64
, pp. 121-126
-
-
Liu, Y.1
Sturtevant, J.M.2
-
37
-
-
84893307473
-
The role of ligand efficiency metrics in drug discovery
-
Hopkins, A. L.; Keseru, G. M.; Leeson, P. D.; Rees, D. C.; Reynolds, C. H. The role of ligand efficiency metrics in drug discovery Nature Rev. Drug Discovery 2014, 13, 105-121
-
(2014)
Nature Rev. Drug Discovery
, vol.13
, pp. 105-121
-
-
Hopkins, A.L.1
Keseru, G.M.2
Leeson, P.D.3
Rees, D.C.4
Reynolds, C.H.5
-
38
-
-
84885190072
-
The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations
-
Shultz, M. D. The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations Bioorg. Med. Chem. Lett. 2013, 23, 5992-6000
-
(2013)
Bioorg. Med. Chem. Lett.
, vol.23
, pp. 5992-6000
-
-
Shultz, M.D.1
-
39
-
-
0008863560
-
Some factors in the interpretation of protein denaturation
-
Kauzmann, W. Some factors in the interpretation of protein denaturation Adv. Protein Chem. 1959, 14, 1-63
-
(1959)
Adv. Protein Chem.
, vol.14
, pp. 1-63
-
-
Kauzmann, W.1
-
40
-
-
0031828748
-
The hydrophobic effect. 1. A consequence of the mobile order in H-bonded liquids
-
Ruelle, P.; Kesselring, U. W. The hydrophobic effect. 1. A consequence of the mobile order in H-bonded liquids J. Pharm. Sci. 1998, 87, 987-997
-
(1998)
J. Pharm. Sci.
, vol.87
, pp. 987-997
-
-
Ruelle, P.1
Kesselring, U.W.2
-
41
-
-
0032901515
-
Isothermal titration calorimetry and differential scanning calorimetry as complementary tools to investigate the energetics of biomolecular recognition
-
Jelesarov, I.; Bosshard, H. R. Isothermal titration calorimetry and differential scanning calorimetry as complementary tools to investigate the energetics of biomolecular recognition J. Mol. Recognit. 1999, 12, 3-18
-
(1999)
J. Mol. Recognit.
, vol.12
, pp. 3-18
-
-
Jelesarov, I.1
Bosshard, H.R.2
-
42
-
-
33744812968
-
Quantitative description of the hydrophobic effect: The enthalpic contribution
-
Solomonov, B. N.; Sedov, I. A. Quantitative description of the hydrophobic effect: the enthalpic contribution J. Phys. Chem. B 2006, 110, 9298-9303
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 9298-9303
-
-
Solomonov, B.N.1
Sedov, I.A.2
-
43
-
-
0030466444
-
Just add water! the effect of water on the specificity of protein-ligand binding sites and its potential application to drug design
-
Ladbury, J. E. Just add water! The effect of water on the specificity of protein-ligand binding sites and its potential application to drug design Chem. Biol. 1996, 3, 973-980
-
(1996)
Chem. Biol.
, vol.3
, pp. 973-980
-
-
Ladbury, J.E.1
-
44
-
-
84989989842
-
Thermodynamic properties of solutions of long-chain compounds
-
Huggins, M. L. Thermodynamic properties of solutions of long-chain compounds Ann. N. Y. Acad. Sci. 1942, 43, 1-32
-
(1942)
Ann. N. Y. Acad. Sci.
, vol.43
, pp. 1-32
-
-
Huggins, M.L.1
-
46
-
-
0035055492
-
Substructure and whole molecule approaches for calculating log P
-
Mannhold, R.; Van De Waterbeemd, H. Substructure and whole molecule approaches for calculating log P J. Comput.-Aided Mol. Des. 2001, 15, 337-354
-
(2001)
J. Comput.-Aided Mol. Des.
, vol.15
, pp. 337-354
-
-
Mannhold, R.1
Van De Waterbeemd, H.2
-
47
-
-
62849112750
-
Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96000 compounds
-
Mannhold, R.; Poda, G. I.; Ostermann, C.; Tetko, I. V. Calculation of molecular lipophilicity: state-of-the-art and comparison of log P methods on more than 96000 compounds J. Pharm. Sci. 2009, 98, 861-893
-
(2009)
J. Pharm. Sci.
, vol.98
, pp. 861-893
-
-
Mannhold, R.1
Poda, G.I.2
Ostermann, C.3
Tetko, I.V.4
-
49
-
-
51649088169
-
Unraveling water's entropic mysteries: A unified view of nonpolar, polar, and ionic hydration
-
Ben-Amotz, D.; Underwood, R. Unraveling water's entropic mysteries: a unified view of nonpolar, polar, and ionic hydration Acc. Chem. Res. 2008, 41, 957-967
-
(2008)
Acc. Chem. Res.
, vol.41
, pp. 957-967
-
-
Ben-Amotz, D.1
Underwood, R.2
-
50
-
-
10344238615
-
Water clusters in nonpolar cavities
-
Vaitheeswaran, S.; Yin, H.; Rasaiah, J. C.; Hummer, G. Water clusters in nonpolar cavities Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 17002-17005
-
(2004)
Proc. Natl. Acad. Sci. U. S. A.
, vol.101
, pp. 17002-17005
-
-
Vaitheeswaran, S.1
Yin, H.2
Rasaiah, J.C.3
Hummer, G.4
-
51
-
-
33846524439
-
Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding
-
Young, T.; Abel, R.; Kim, B.; Berne, B. J.; Friesner, R. A. Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding Proc. Natl. Acad. Sci. U. S. A. 2007, 104, 808-813
-
(2007)
Proc. Natl. Acad. Sci. U. S. A.
, vol.104
, pp. 808-813
-
-
Young, T.1
Abel, R.2
Kim, B.3
Berne, B.J.4
Friesner, R.A.5
-
52
-
-
33747608205
-
Solute-induced retardation of water dynamics probed directly by terahertz spectroscopy
-
Heugen, U.; Schwaab, G.; Brundermann, E.; Heyden, M.; Yu, X.; Leitner, D. M.; Havenith, M. Solute-induced retardation of water dynamics probed directly by terahertz spectroscopy Proc. Natl. Acad. Sci. U. S. A. 2006, 103, 12301-12306
-
(2006)
Proc. Natl. Acad. Sci. U. S. A.
, vol.103
, pp. 12301-12306
-
-
Heugen, U.1
Schwaab, G.2
Brundermann, E.3
Heyden, M.4
Yu, X.5
Leitner, D.M.6
Havenith, M.7
-
53
-
-
38049115489
-
An extended dynamical hydration shell around proteins
-
Ebbinghaus, S.; Kim, S. J.; Heyden, M.; Yu, X.; Heugen, U.; Gruebele, M.; Leitner, D. M.; Havenith, M. An extended dynamical hydration shell around proteins Proc. Natl. Acad. Sci. U. S. A. 2007, 104, 20749-20752
-
(2007)
Proc. Natl. Acad. Sci. U. S. A.
, vol.104
, pp. 20749-20752
-
-
Ebbinghaus, S.1
Kim, S.J.2
Heyden, M.3
Yu, X.4
Heugen, U.5
Gruebele, M.6
Leitner, D.M.7
Havenith, M.8
-
54
-
-
0028921999
-
Demonstration of positionally disordered water within a protein hydrophobic cavity by NMR
-
Ernst, J. A.; Clubb, R. T.; Zhou, H. X.; Gronenborn, A. M.; Clore, G. M. Demonstration of positionally disordered water within a protein hydrophobic cavity by NMR Science 1995, 267, 1813-1817
-
(1995)
Science
, vol.267
, pp. 1813-1817
-
-
Ernst, J.A.1
Clubb, R.T.2
Zhou, H.X.3
Gronenborn, A.M.4
Clore, G.M.5
-
55
-
-
0031585991
-
Kinetics of DNA hydration
-
Denisov, V. P.; Carlstrom, G.; Venu, K.; Halle, B. Kinetics of DNA hydration J. Mol. Biol. 1997, 268, 118-136
-
(1997)
J. Mol. Biol.
, vol.268
, pp. 118-136
-
-
Denisov, V.P.1
Carlstrom, G.2
Venu, K.3
Halle, B.4
-
56
-
-
4244188644
-
Hydration of methanol in aqueous solution
-
Soper, A. K.; Finney, J. L. Hydration of methanol in aqueous solution Phys. Rev. Lett. 1993, 71, 4346-4349
-
(1993)
Phys. Rev. Lett.
, vol.71
, pp. 4346-4349
-
-
Soper, A.K.1
Finney, J.L.2
-
57
-
-
3042592839
-
Hydration free energies and entropies for water in protein interiors
-
Olano, L. R.; Rick, S. W. Hydration free energies and entropies for water in protein interiors J. Am. Chem. Soc. 2004, 126, 7991-8000
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 7991-8000
-
-
Olano, L.R.1
Rick, S.W.2
-
58
-
-
77956583186
-
How can hydrophobic association be enthalpy driven?
-
Setny, P.; Baron, R.; McCammon, J. A. How can hydrophobic association be enthalpy driven? J. Chem. Theory Comput. 2010, 6, 2866-2871
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2866-2871
-
-
Setny, P.1
Baron, R.2
McCammon, J.A.3
-
59
-
-
0031556719
-
Orientational disorder and entropy of water in protein cavities
-
Denisov, V. P.; Venu, K.; Peters, J.; Hörlein, H. D.; Halle, B. Orientational disorder and entropy of water in protein cavities J. Phys. Chem. B 1997, 101, 9380-9389
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 9380-9389
-
-
Denisov, V.P.1
Venu, K.2
Peters, J.3
Hörlein, H.D.4
Halle, B.5
-
60
-
-
0037845104
-
Thermodynamic analysis of binding between mouse major urinary protein-I and the pheromone 2-sec-butyl-4,5-dihydrothiazole
-
Sharrow, S. D.; Novotny, M. V.; Stone, M. J. Thermodynamic analysis of binding between mouse major urinary protein-I and the pheromone 2-sec-butyl-4,5-dihydrothiazole Biochemistry (N. Y.) 2003, 42, 6302-6309
-
(2003)
Biochemistry (N. Y.)
, vol.42
, pp. 6302-6309
-
-
Sharrow, S.D.1
Novotny, M.V.2
Stone, M.J.3
-
61
-
-
10744231573
-
Thermodynamics of binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the major urinary protein
-
Bingham, R. J.; Findlay, J. B.; Hsieh, S. Y.; Kalverda, A. P.; Kjellberg, A.; Perazzolo, C.; Phillips, S. E.; Seshadri, K.; Trinh, C. H.; Turnbull, W. B.; Bodenhausen, G.; Homans, S. W. Thermodynamics of binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the major urinary protein J. Am. Chem. Soc. 2004, 126, 1675-1681
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 1675-1681
-
-
Bingham, R.J.1
Findlay, J.B.2
Hsieh, S.Y.3
Kalverda, A.P.4
Kjellberg, A.5
Perazzolo, C.6
Phillips, S.E.7
Seshadri, K.8
Trinh, C.H.9
Turnbull, W.B.10
Bodenhausen, G.11
Homans, S.W.12
-
62
-
-
28844445518
-
Strong solute-solute dispersive interactions in a protein-ligand complex
-
Malham, R.; Johnstone, S.; Bingham, R. J.; Barratt, E.; Phillips, S. E.; Laughton, C. A.; Homans, S. W. Strong solute-solute dispersive interactions in a protein-ligand complex J. Am. Chem. Soc. 2005, 127, 17061-17067
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 17061-17067
-
-
Malham, R.1
Johnstone, S.2
Bingham, R.J.3
Barratt, E.4
Phillips, S.E.5
Laughton, C.A.6
Homans, S.W.7
-
63
-
-
23944481864
-
Van der Waals interactions dominate ligand-protein association in a protein binding site occluded from solvent water
-
Barratt, E.; Bingham, R. J.; Warner, D. J.; Laughton, C. A.; Phillips, S. E.; Homans, S. W. Van der Waals interactions dominate ligand-protein association in a protein binding site occluded from solvent water J. Am. Chem. Soc. 2005, 127, 11827-11834
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 11827-11834
-
-
Barratt, E.1
Bingham, R.J.2
Warner, D.J.3
Laughton, C.A.4
Phillips, S.E.5
Homans, S.W.6
-
64
-
-
33748637583
-
Thermodynamic penalty arising from burial of a ligand polar group within a hydrophobic pocket of a protein receptor
-
Barratt, E.; Bronowska, A.; Vondrasek, J.; Cerny, J.; Bingham, R.; Phillips, S.; Homans, S. W. Thermodynamic penalty arising from burial of a ligand polar group within a hydrophobic pocket of a protein receptor J. Mol. Biol. 2006, 362, 994-1003
-
(2006)
J. Mol. Biol.
, vol.362
, pp. 994-1003
-
-
Barratt, E.1
Bronowska, A.2
Vondrasek, J.3
Cerny, J.4
Bingham, R.5
Phillips, S.6
Homans, S.W.7
-
65
-
-
12044254701
-
A direct measure of the contribution of solvent reorganization to the enthalpy of ligand binding
-
Chervenak, M. C.; Toone, E. J. A direct measure of the contribution of solvent reorganization to the enthalpy of ligand binding J. Am. Chem. Soc. 1994, 116, 10533-10539
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10533-10539
-
-
Chervenak, M.C.1
Toone, E.J.2
-
66
-
-
77954321044
-
Long-timescale molecular-dynamics simulations of the major urinary protein provide atomistic interpretations of the unusual thermodynamics of ligand binding
-
Roy, J.; Laughton, C. A. Long-timescale molecular-dynamics simulations of the major urinary protein provide atomistic interpretations of the unusual thermodynamics of ligand binding Biophys. J. 2010, 99, 218-226
-
(2010)
Biophys. J.
, vol.99
, pp. 218-226
-
-
Roy, J.1
Laughton, C.A.2
-
67
-
-
0002466234
-
The physics of protein folding
-
Wolynes, P. G.; Eaton, W. A. The physics of protein folding Phys. World 1999, 12, 39-44
-
(1999)
Phys. World
, vol.12
, pp. 39-44
-
-
Wolynes, P.G.1
Eaton, W.A.2
-
68
-
-
0030322669
-
Protein folding funnels: The nature of the transition state ensemble
-
Onuchic, J. N.; Socci, N. D.; Luthey-Schulten, Z.; Wolynes, P. G. Protein folding funnels: the nature of the transition state ensemble Folding Des. 1996, 1, 441-450
-
(1996)
Folding Des.
, vol.1
, pp. 441-450
-
-
Onuchic, J.N.1
Socci, N.D.2
Luthey-Schulten, Z.3
Wolynes, P.G.4
-
69
-
-
84896350648
-
A second molecular biology revolution? the energy landscapes of biomolecular function
-
Nussinov, R.; Wolynes, P. G. A second molecular biology revolution? The energy landscapes of biomolecular function Phys. Chem. Chem. Phys. 2014, 16, 6321-6322
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 6321-6322
-
-
Nussinov, R.1
Wolynes, P.G.2
-
70
-
-
79951681020
-
Protein functional landscapes, dynamics, allostery: A tortuous path towards a universal theoretical framework
-
Zhuravlev, P. I.; Papoian, G. A. Protein functional landscapes, dynamics, allostery: a tortuous path towards a universal theoretical framework Q. Rev. Biophys. 2010, 43, 295-332
-
(2010)
Q. Rev. Biophys.
, vol.43
, pp. 295-332
-
-
Zhuravlev, P.I.1
Papoian, G.A.2
-
71
-
-
77749322592
-
Functional versus folding landscapes: The same yet different
-
Zhuravlev, P. I.; Papoian, G. A. Functional versus folding landscapes: the same yet different Curr. Opin. Struct. Biol. 2010, 20, 16-22
-
(2010)
Curr. Opin. Struct. Biol.
, vol.20
, pp. 16-22
-
-
Zhuravlev, P.I.1
Papoian, G.A.2
-
73
-
-
70349100806
-
Theory of free energy and entropy in noncovalent binding
-
Zhou, H.; Gilson, M. K. Theory of free energy and entropy in noncovalent binding Chem. Rev. 2009, 109, 4092-4107
-
(2009)
Chem. Rev.
, vol.109
, pp. 4092-4107
-
-
Zhou, H.1
Gilson, M.K.2
-
74
-
-
84881321308
-
A perspective on quantum mechanics calculations in ADMET predictions
-
Phillip Bowen, J.; Güner, O. F. A perspective on quantum mechanics calculations in ADMET predictions Curr. Top. Med. Chem. 2013, 13, 1257-1272
-
(2013)
Curr. Top. Med. Chem.
, vol.13
, pp. 1257-1272
-
-
Phillip Bowen, J.1
Güner, O.F.2
-
75
-
-
84892963298
-
Assessing the accuracy of physical models used in protein-folding simulations: Quantitative evidence from long molecular dynamics simulations
-
Piana, S.; Klepeis, J. L.; Shaw, D. E. Assessing the accuracy of physical models used in protein-folding simulations: quantitative evidence from long molecular dynamics simulations Curr. Opin. Struct. Biol. 2014, 24, 98-105
-
(2014)
Curr. Opin. Struct. Biol.
, vol.24
, pp. 98-105
-
-
Piana, S.1
Klepeis, J.L.2
Shaw, D.E.3
-
76
-
-
77957937199
-
Atomic-level characterization of the structural dynamics of proteins
-
Shaw, D. E.; Maragakis, P.; Lindorff-Larsen, K.; Piana, S.; Dror, R. O.; Eastwood, M. P.; Bank, J. A.; Jumper, J. M.; Salmon, J. K.; Shan, Y.; Wriggers, W. Atomic-level characterization of the structural dynamics of proteins Science 2010, 330, 341-346
-
(2010)
Science
, vol.330
, pp. 341-346
-
-
Shaw, D.E.1
Maragakis, P.2
Lindorff-Larsen, K.3
Piana, S.4
Dror, R.O.5
Eastwood, M.P.6
Bank, J.A.7
Jumper, J.M.8
Salmon, J.K.9
Shan, Y.10
Wriggers, W.11
-
77
-
-
36849122972
-
High-temperature equation of state by a perturbation method. I. Nonpolar gases
-
Zwanzig, R. W. High-temperature equation of state by a perturbation method. I. Nonpolar gases J. Chem. Phys. 1954, 1420-1426
-
(1954)
J. Chem. Phys.
, pp. 1420-1426
-
-
Zwanzig, R.W.1
-
78
-
-
84904130280
-
Practical aspects of free-energy calculations: A review
-
Hansen, N.; Van Gunsteren, W. F. Practical aspects of free-energy calculations: a review J. Chem. Theory Comput. 2014, 10, 2632-2647
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 2632-2647
-
-
Hansen, N.1
Van Gunsteren, W.F.2
-
79
-
-
84875760613
-
Metadynamics
-
Barducci, A.; Bonomi, M.; Parrinello, M. Metadynamics Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2011, 1, 826-843
-
(2011)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.1
, pp. 826-843
-
-
Barducci, A.1
Bonomi, M.2
Parrinello, M.3
-
80
-
-
80052805301
-
Recent theoretical and computational advances for modeling protein-ligand binding affinities
-
Gallicchio, E.; Levy, R. M. Recent theoretical and computational advances for modeling protein-ligand binding affinities Adv. Protein Chem. Struct. Biol. 2011, 85, 27-80
-
(2011)
Adv. Protein Chem. Struct. Biol.
, vol.85
, pp. 27-80
-
-
Gallicchio, E.1
Levy, R.M.2
-
81
-
-
84872165531
-
Standard binding free energies from computer simulations: What is the best strategy?
-
Gumbart, J. C.; Roux, B.; Chipot, C. Standard binding free energies from computer simulations: what is the best strategy? J. Chem. Theory Comput. 2013, 9, 794-802
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 794-802
-
-
Gumbart, J.C.1
Roux, B.2
Chipot, C.3
-
82
-
-
84921324758
-
Free energies from dynamic weighted histogram analysis using unbiased Markov state model
-
Rosta, E.; Hummer, G. Free energies from dynamic weighted histogram analysis using unbiased Markov state model J. Chem. Theory Comput. 2015, 11, 276-285
-
(2015)
J. Chem. Theory Comput.
, vol.11
, pp. 276-285
-
-
Rosta, E.1
Hummer, G.2
-
83
-
-
84890794190
-
Frontiers in free-energy calculations of biological systems
-
Chipot, C. Frontiers in free-energy calculations of biological systems Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 71-89
-
(2014)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.4
, pp. 71-89
-
-
Chipot, C.1
-
84
-
-
84940513117
-
Bridging simulations and calorimetry: Computational studies of binding thermodynamics and entropy-enthalpy transduction
-
Gilson, M. K.; Fenley, A. T.; Muddana, H. Bridging simulations and calorimetry: computational studies of binding thermodynamics and entropy-enthalpy transduction Biophys. J. 2014, 106, 658a
-
(2014)
Biophys. J.
, vol.106
, pp. 658a
-
-
Gilson, M.K.1
Fenley, A.T.2
Muddana, H.3
-
85
-
-
77956206604
-
Computing free energies of protein conformations from explicit solvent simulations
-
Zhuravlev, P. I.; Wu, S.; Potoyan, D. A.; Rubinstein, M.; Papoian, G. A. Computing free energies of protein conformations from explicit solvent simulations Methods 2010, 52, 115-121
-
(2010)
Methods
, vol.52
, pp. 115-121
-
-
Zhuravlev, P.I.1
Wu, S.2
Potoyan, D.A.3
Rubinstein, M.4
Papoian, G.A.5
-
86
-
-
84856822956
-
Computing free energy of a large-scale allosteric transition in adenylate kinase using all atom explicit solvent simulations
-
Potoyan, D. A.; Zhuravlev, P. I.; Papoian, G. A. Computing free energy of a large-scale allosteric transition in adenylate kinase using all atom explicit solvent simulations J. Phys. Chem. B 2012, 116, 1709-1715
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 1709-1715
-
-
Potoyan, D.A.1
Zhuravlev, P.I.2
Papoian, G.A.3
-
87
-
-
0014722597
-
Enthalpy-entropy compensation phenomena in water solutions of proteins and small molecules: A ubiquitous property of water
-
Lumry, R.; Rajender, S. Enthalpy-entropy compensation phenomena in water solutions of proteins and small molecules: a ubiquitous property of water Biopolymers 1970, 9, 1125-1227
-
(1970)
Biopolymers
, vol.9
, pp. 1125-1227
-
-
Lumry, R.1
Rajender, S.2
-
88
-
-
33847798413
-
Enthalpy-entropy compensation. 2. Separation of the chemical from the statistical effect
-
Krug, R. R.; Hunter, W. G.; Grieger, R. A. Enthalpy-entropy compensation. 2. Separation of the chemical from the statistical effect J. Phys. Chem. 1976, 80, 2341-2351
-
(1976)
J. Phys. Chem.
, vol.80
, pp. 2341-2351
-
-
Krug, R.R.1
Hunter, W.G.2
Grieger, R.A.3
-
89
-
-
0035107447
-
Entropy-enthalpy compensation: Fact or artifact?
-
Sharp, K. Entropy-enthalpy compensation: fact or artifact? Protein Sci. 2001, 10, 661-667
-
(2001)
Protein Sci.
, vol.10
, pp. 661-667
-
-
Sharp, K.1
-
90
-
-
0037062633
-
Van't Hoff and calorimetric enthalpies II: Effects of linked equilibria
-
Horn, J. R.; Brandts, J. F.; Murphy, K. P. Van't Hoff and calorimetric enthalpies II: effects of linked equilibria Biochemistry (N. Y.) 2002, 41, 7501-7507
-
(2002)
Biochemistry (N. Y.)
, vol.41
, pp. 7501-7507
-
-
Horn, J.R.1
Brandts, J.F.2
Murphy, K.P.3
-
91
-
-
84873876347
-
Identification of structural-kinetic and structural-thermodynamic relationships for thrombin inhibitors
-
Winquist, J.; Geschwindner, S.; Xue, Y.; Gustavsson, L.; Musil, D.; Deinum, J.; Danielson, U. H. Identification of structural-kinetic and structural-thermodynamic relationships for thrombin inhibitors Biochemistry 2013, 52, 613-626
-
(2013)
Biochemistry
, vol.52
, pp. 613-626
-
-
Winquist, J.1
Geschwindner, S.2
Xue, Y.3
Gustavsson, L.4
Musil, D.5
Deinum, J.6
Danielson, U.H.7
-
92
-
-
84886933840
-
Water networks contribute to enthalpy/entropy compensation in protein-ligand binding
-
Breiten, B.; Lockett, M. R.; Sherman, W.; Fujita, S.; Al-Sayah, M.; Lange, H.; Bowers, C. M.; Heroux, A.; Krilov, G.; Whitesides, G. M. Water networks contribute to enthalpy/entropy compensation in protein-ligand binding J. Am. Chem. Soc. 2013, 135, 15579-15584
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 15579-15584
-
-
Breiten, B.1
Lockett, M.R.2
Sherman, W.3
Fujita, S.4
Al-Sayah, M.5
Lange, H.6
Bowers, C.M.7
Heroux, A.8
Krilov, G.9
Whitesides, G.M.10
-
93
-
-
84860390480
-
Extent of enthalpy-entropy compensation in protein-ligand interactions
-
Olsson, T. S. G.; Ladbury, J. E.; Pitt, W. R.; Williams, M. A. Extent of enthalpy-entropy compensation in protein-ligand interactions Protein Sci. 2011, 20, 1607-1618
-
(2011)
Protein Sci.
, vol.20
, pp. 1607-1618
-
-
Olsson, T.S.G.1
Ladbury, J.E.2
Pitt, W.R.3
Williams, M.A.4
-
94
-
-
84880361865
-
The binding of benzoarylsulfonamide ligands to human carbonic anhydrase is insensitive to formal fluorination of the ligand
-
Lockett, M. R.; Lange, H.; Breiten, B.; Heroux, A.; Sherman, W.; Rappoport, D.; Yau, P. O.; Snyder, P. W.; Whitesides, G. M. The binding of benzoarylsulfonamide ligands to human carbonic anhydrase is insensitive to formal fluorination of the ligand Angew. Chem., Int. Ed. Engl. 2013, 52, 7714-7717
-
(2013)
Angew. Chem., Int. Ed. Engl.
, vol.52
, pp. 7714-7717
-
-
Lockett, M.R.1
Lange, H.2
Breiten, B.3
Heroux, A.4
Sherman, W.5
Rappoport, D.6
Yau, P.O.7
Snyder, P.W.8
Whitesides, G.M.9
-
95
-
-
84870579518
-
Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding
-
Fenley, A. T.; Muddana, H. S.; Gilson, M. K. Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 20006-20011
-
(2012)
Proc. Natl. Acad. Sci. U. S. A.
, vol.109
, pp. 20006-20011
-
-
Fenley, A.T.1
Muddana, H.S.2
Gilson, M.K.3
-
96
-
-
33645962807
-
Synaptic roles of Cdk5: Implications in higher cognitive functions and neurodegenerative diseases
-
Cheung, Z. H.; Fu, A. K.; Ip, N. Y. Synaptic roles of Cdk5: implications in higher cognitive functions and neurodegenerative diseases Neuron 2006, 50, 13-18
-
(2006)
Neuron
, vol.50
, pp. 13-18
-
-
Cheung, Z.H.1
Fu, A.K.2
Ip, N.Y.3
-
97
-
-
17444391508
-
Recent evidence regarding a role for Cdk5 dysregulation in Alzheimer's disease
-
Monaco, E. A., III. Recent evidence regarding a role for Cdk5 dysregulation in Alzheimer's disease Curr. Alzheimer Res. 2004, 1, 33-38
-
(2004)
Curr. Alzheimer Res.
, vol.1
, pp. 33-38
-
-
Monaco, E.A.1
-
98
-
-
0034786018
-
Structure and regulation of the CDK5-p25(nck5a) complex
-
Tarricone, C.; Dhavan, R.; Peng, J.; Areces, L. B.; Tsai, L. H.; Musacchio, A. Structure and regulation of the CDK5-p25(nck5a) complex Mol. Cell 2001, 8, 657-669
-
(2001)
Mol. Cell
, vol.8
, pp. 657-669
-
-
Tarricone, C.1
Dhavan, R.2
Peng, J.3
Areces, L.B.4
Tsai, L.H.5
Musacchio, A.6
-
99
-
-
22544457646
-
Defining Cdk5 ligand chemical space with small molecule inhibitors of tau phosphorylation
-
Ahn, J. S.; Radhakrishnan, M. L.; Mapelli, M.; Choi, S.; Tidor, B.; Cuny, G. D.; Musacchio, A.; Yeh, L. A.; Kosik, K. S. Defining Cdk5 ligand chemical space with small molecule inhibitors of tau phosphorylation Chem. Biol. 2005, 12, 811-823
-
(2005)
Chem. Biol.
, vol.12
, pp. 811-823
-
-
Ahn, J.S.1
Radhakrishnan, M.L.2
Mapelli, M.3
Choi, S.4
Tidor, B.5
Cuny, G.D.6
Musacchio, A.7
Yeh, L.A.8
Kosik, K.S.9
-
100
-
-
13444253813
-
Mechanism of CDK5/p25 binding by CDK inhibitors
-
Mapelli, M.; Massimiliano, L.; Crovace, C.; Seeliger, M. A.; Tsai, L. H.; Meijer, L.; Musacchio, A. Mechanism of CDK5/p25 binding by CDK inhibitors J. Med. Chem. 2005, 48, 671-679
-
(2005)
J. Med. Chem.
, vol.48
, pp. 671-679
-
-
Mapelli, M.1
Massimiliano, L.2
Crovace, C.3
Seeliger, M.A.4
Tsai, L.H.5
Meijer, L.6
Musacchio, A.7
-
101
-
-
0026597063
-
Alzheimer's disease: The amyloid cascade hypothesis
-
Hardy, J. A.; Higgins, G. A. Alzheimer's disease: the amyloid cascade hypothesis Science 1992, 256, 184-185
-
(1992)
Science
, vol.256
, pp. 184-185
-
-
Hardy, J.A.1
Higgins, G.A.2
-
102
-
-
33847662852
-
Soluble protein oligomers in neurodegeneration: Lessons from the Alzheimer's amyloid beta-peptide
-
Haass, C.; Selkoe, D. J. Soluble protein oligomers in neurodegeneration: lessons from the Alzheimer's amyloid beta-peptide Nature Rev. Mol. Cell Biol. 2007, 8, 101-112
-
(2007)
Nature Rev. Mol. Cell Biol.
, vol.8
, pp. 101-112
-
-
Haass, C.1
Selkoe, D.J.2
-
103
-
-
34248190279
-
A beta oligomers - A decade of discovery
-
Walsh, D. M.; Selkoe, D. J. A beta oligomers-a decade of discovery J. Neurochem. 2007, 101, 1172-1184
-
(2007)
J. Neurochem.
, vol.101
, pp. 1172-1184
-
-
Walsh, D.M.1
Selkoe, D.J.2
-
104
-
-
37849043411
-
Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency
-
Edwards, P. D.; Albert, J. S.; Sylvester, M.; Aharony, D.; Andisik, D.; Callaghan, O.; Campbell, J. B.; Carr, R. A.; Chessari, G.; Congreve, M.; Frederickson, M.; Folmer, R. H.; Geschwindner, S.; Koether, G.; Kolmodin, K.; Krumrine, J.; Mauger, R. C.; Murray, C. W.; Olsson, L. L.; Patel, S.; Spear, N.; Tian, G. Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency J. Med. Chem. 2007, 50, 5912-5925
-
(2007)
J. Med. Chem.
, vol.50
, pp. 5912-5925
-
-
Edwards, P.D.1
Albert, J.S.2
Sylvester, M.3
Aharony, D.4
Andisik, D.5
Callaghan, O.6
Campbell, J.B.7
Carr, R.A.8
Chessari, G.9
Congreve, M.10
Frederickson, M.11
Folmer, R.H.12
Geschwindner, S.13
Koether, G.14
Kolmodin, K.15
Krumrine, J.16
Mauger, R.C.17
Murray, C.W.18
Olsson, L.L.19
Patel, S.20
Spear, N.21
Tian, G.22
more..
-
105
-
-
37848998796
-
Discovery of a novel warhead against beta-secretase through fragment-based lead generation
-
Geschwindner, S.; Olsson, L. L.; Albert, J. S.; Deinum, J.; Edwards, P. D.; de Beer, T.; Folmer, R. H. Discovery of a novel warhead against beta-secretase through fragment-based lead generation J. Med. Chem. 2007, 50, 5903-5911
-
(2007)
J. Med. Chem.
, vol.50
, pp. 5903-5911
-
-
Geschwindner, S.1
Olsson, L.L.2
Albert, J.S.3
Deinum, J.4
Edwards, P.D.5
De Beer, T.6
Folmer, R.H.7
-
106
-
-
84868543653
-
New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (Abeta) lowering in brain
-
Gravenfors, Y.; Viklund, J.; Blid, J.; Ginman, T.; Karlstrom, S.; Kihlstrom, J.; Kolmodin, K.; Lindstrom, J.; von Berg, S.; von Kieseritzky, F.; Bogar, K.; Slivo, C.; Swahn, B. M.; Olsson, L. L.; Johansson, P.; Eketjall, S.; Falting, J.; Jeppsson, F.; Stromberg, K.; Janson, J.; Rahm, F. New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (Abeta) lowering in brain J. Med. Chem. 2012, 55, 9297-9311
-
(2012)
J. Med. Chem.
, vol.55
, pp. 9297-9311
-
-
Gravenfors, Y.1
Viklund, J.2
Blid, J.3
Ginman, T.4
Karlstrom, S.5
Kihlstrom, J.6
Kolmodin, K.7
Lindstrom, J.8
Von Berg, S.9
Von Kieseritzky, F.10
Bogar, K.11
Slivo, C.12
Swahn, B.M.13
Olsson, L.L.14
Johansson, P.15
Eketjall, S.16
Falting, J.17
Jeppsson, F.18
Stromberg, K.19
Janson, J.20
Rahm, F.21
more..
-
107
-
-
84928116085
-
AZD3293 a novel BACE1 inhibitor: Safety, tolerability, and effects on plasma and CSF Aβ peptides following single- and multiple-dose administration
-
Alexander, R.; Budd, S.; Russell, M.; Kugler, A.; Cebers, G.; Ye, N.; Olsson, T.; Burdette, D.; Maltby, J.; Paraskos, J.; Elsby, K.; Han, D.; Goldwater, R.; Ereshefsky, L. AZD3293 A novel BACE1 inhibitor: safety, tolerability, and effects on plasma and CSF Aβ peptides following single- and multiple-dose administration Neurobiol. Aging 2014, 35, S2
-
(2014)
Neurobiol. Aging
, vol.35
, pp. 2
-
-
Alexander, R.1
Budd, S.2
Russell, M.3
Kugler, A.4
Cebers, G.5
Ye, N.6
Olsson, T.7
Burdette, D.8
Maltby, J.9
Paraskos, J.10
Elsby, K.11
Han, D.12
Goldwater, R.13
Ereshefsky, L.14
-
108
-
-
0034613320
-
Structure of the protease domain of memapsin 2 (β-secretase) complexed with inhibitor
-
Hong, L.; Koelsch, G.; Lin, X.; Wu, S.; Terzyan, S.; Ghosh, A. K.; Zhang, X. C.; Tang, J. Structure of the protease domain of memapsin 2 (β-secretase) complexed with inhibitor Science 2000, 290, 150-153
-
(2000)
Science
, vol.290
, pp. 150-153
-
-
Hong, L.1
Koelsch, G.2
Lin, X.3
Wu, S.4
Terzyan, S.5
Ghosh, A.K.6
Zhang, X.C.7
Tang, J.8
-
109
-
-
84879044939
-
Core refinement toward permeable β-secretase (BACE-1) inhibitors with low hERG activity
-
Ginman, T.; Viklund, J.; Malmström, J.; Blid, J.; Emond, R.; Forsblom, R.; Johansson, A.; Kers, A.; Lake, F.; Sehgelmeble, F.; Sterky, K. J.; Bergh, M.; Lindgren, A.; Johansson, P.; Jeppsson, F.; Fälting, J.; Gravenfors, Y.; Rahm, F. Core refinement toward permeable β-secretase (BACE-1) inhibitors with low hERG activity J. Med. Chem. 2013, 56, 4181-4205
-
(2013)
J. Med. Chem.
, vol.56
, pp. 4181-4205
-
-
Ginman, T.1
Viklund, J.2
Malmström, J.3
Blid, J.4
Emond, R.5
Forsblom, R.6
Johansson, A.7
Kers, A.8
Lake, F.9
Sehgelmeble, F.10
Sterky, K.J.11
Bergh, M.12
Lindgren, A.13
Johansson, P.14
Jeppsson, F.15
Fälting, J.16
Gravenfors, Y.17
Rahm, F.18
-
110
-
-
84868562686
-
Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides
-
Swahn, B. M.; Kolmodin, K.; Karlstrom, S.; von Berg, S.; Soderman, P.; Holenz, J.; Berg, S.; Lindstrom, J.; Sundstrom, M.; Turek, D.; Kihlstrom, J.; Slivo, C.; Andersson, L.; Pyring, D.; Rotticci, D.; Ohberg, L.; Kers, A.; Bogar, K.; von Kieseritzky, F.; Bergh, M.; Olsson, L. L.; Janson, J.; Eketjall, S.; Georgievska, B.; Jeppsson, F.; Falting, J. Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides J. Med. Chem. 2012, 55, 9346-9361
-
(2012)
J. Med. Chem.
, vol.55
, pp. 9346-9361
-
-
Swahn, B.M.1
Kolmodin, K.2
Karlstrom, S.3
Von Berg, S.4
Soderman, P.5
Holenz, J.6
Berg, S.7
Lindstrom, J.8
Sundstrom, M.9
Turek, D.10
Kihlstrom, J.11
Slivo, C.12
Andersson, L.13
Pyring, D.14
Rotticci, D.15
Ohberg, L.16
Kers, A.17
Bogar, K.18
Von Kieseritzky, F.19
Bergh, M.20
Olsson, L.L.21
Janson, J.22
Eketjall, S.23
Georgievska, B.24
Jeppsson, F.25
Falting, J.26
more..
-
111
-
-
84857365050
-
Aminoimidazoles as BACE-1 inhibitors: The challenge to achieve in vivo brain efficacy
-
Swahn, B. M.; Holenz, J.; Kihlstrom, J.; Kolmodin, K.; Lindstrom, J.; Plobeck, N.; Rotticci, D.; Sehgelmeble, F.; Sundstrom, M.; Berg, S.; Falting, J.; Georgievska, B.; Gustavsson, S.; Neelissen, J.; Ek, M.; Olsson, L. L.; Berg, S. Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy Bioorg. Med. Chem. Lett. 2012, 22, 1854-1859
-
(2012)
Bioorg. Med. Chem. Lett.
, vol.22
, pp. 1854-1859
-
-
Swahn, B.M.1
Holenz, J.2
Kihlstrom, J.3
Kolmodin, K.4
Lindstrom, J.5
Plobeck, N.6
Rotticci, D.7
Sehgelmeble, F.8
Sundstrom, M.9
Berg, S.10
Falting, J.11
Georgievska, B.12
Gustavsson, S.13
Neelissen, J.14
Ek, M.15
Olsson, L.L.16
Berg, S.17
-
112
-
-
33646559968
-
The paradoxical thermodynamic basis for the interaction of ethylene glycol, glycine, and sarcosine chains with bovine carbonic anhydrase II: An unexpected manifestation of enthalpy/entropy compensation
-
Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. The paradoxical thermodynamic basis for the interaction of ethylene glycol, glycine, and sarcosine chains with bovine carbonic anhydrase II: an unexpected manifestation of enthalpy/entropy compensation J. Am. Chem. Soc. 2006, 128, 5802-5812
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 5802-5812
-
-
Krishnamurthy, V.M.1
Bohall, B.R.2
Semetey, V.3
Whitesides, G.M.4
-
113
-
-
79959243001
-
Thermodynamics of ligand binding and efficiency
-
Reynolds, C. H.; Holloway, M. K. Thermodynamics of ligand binding and efficiency ACS Med. Chem. Lett. 2011, 2, 433-437
-
(2011)
ACS Med. Chem. Lett.
, vol.2
, pp. 433-437
-
-
Reynolds, C.H.1
Holloway, M.K.2
-
114
-
-
78751580378
-
Congeneric but still distinct: How closely related trypsin ligands exhibit different thermodynamic and structural properties
-
Brandt, T.; Holzmann, N.; Muley, L.; Khayat, M.; Wegscheid-Gerlach, C.; Baum, B.; Heine, A.; Hangauer, D.; Klebe, G. Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J. Mol. Biol. 2011, 405, 1170-1187
-
(2011)
J. Mol. Biol.
, vol.405
, pp. 1170-1187
-
-
Brandt, T.1
Holzmann, N.2
Muley, L.3
Khayat, M.4
Wegscheid-Gerlach, C.5
Baum, B.6
Heine, A.7
Hangauer, D.8
Klebe, G.9
-
115
-
-
0034618512
-
Entropy-enthalpy compensation and anticompensation: Solvation and ligand binding
-
Exner, O. Entropy-enthalpy compensation and anticompensation: solvation and ligand binding Chem. Commun. 2000, 1655-1656
-
(2000)
Chem. Commun.
, pp. 1655-1656
-
-
Exner, O.1
-
116
-
-
0037110531
-
Searching for quantitative entropy-enthalpy compensation among protein variants
-
Beasley, J. R.; Doyle, D. F.; Chen, L.; Cohen, D. S.; Fine, B. R.; Pielak, G. J. Searching for quantitative entropy-enthalpy compensation among protein variants Proteins: Struct., Funct., Genet. 2002, 49, 398-402
-
(2002)
Proteins: Struct., Funct., Genet.
, vol.49
, pp. 398-402
-
-
Beasley, J.R.1
Doyle, D.F.2
Chen, L.3
Cohen, D.S.4
Fine, B.R.5
Pielak, G.J.6
-
117
-
-
0028228418
-
The entropic cost of bound water in crystals and biomolecules
-
Dunitz, J. D. The entropic cost of bound water in crystals and biomolecules Science 1994, 264, 670
-
(1994)
Science
, vol.264
, pp. 670
-
-
Dunitz, J.D.1
-
118
-
-
0035971738
-
A smooth permittivity function for Poisson-Boltzmann solvation methods
-
Grant, J. A. A smooth permittivity function for Poisson-Boltzmann solvation methods J. Comput. Chem. 2001, 22, 608-640
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 608-640
-
-
Grant, J.A.1
-
119
-
-
0346992348
-
Direct thrombin inhibitors for anticoagulation
-
Nutescu, E. A.; Wittkowsky, A. K. Direct thrombin inhibitors for anticoagulation Ann. Pharmacother. 2004, 38, 99-109
-
(2004)
Ann. Pharmacother.
, vol.38
, pp. 99-109
-
-
Nutescu, E.A.1
Wittkowsky, A.K.2
-
120
-
-
0030707669
-
The importance of enzyme inhibition kinetics for the effect of thrombin inhibitors in a rat model of arterial thrombosis
-
Elg, M.; Gustafsson, D.; Deinum, J. The importance of enzyme inhibition kinetics for the effect of thrombin inhibitors in a rat model of arterial thrombosis Thromb. Haemostasis 1997, 78, 1286-1292
-
(1997)
Thromb. Haemostasis
, vol.78
, pp. 1286-1292
-
-
Elg, M.1
Gustafsson, D.2
Deinum, J.3
-
121
-
-
29244448317
-
Prevention of MKK6-dependent activation by binding to p38alpha MAP kinase
-
Sullivan, J. E.; Holdgate, G. A.; Campbell, D.; Timms, D.; Gerhardt, S.; Breed, J.; Breeze, A. L.; Bermingham, A.; Pauptit, R. A.; Norman, R. A.; Embrey, K. J.; Read, J.; VanScyoc, W. S.; Ward, W. H. Prevention of MKK6-dependent activation by binding to p38alpha MAP kinase Biochemistry 2005, 44, 16475-16490
-
(2005)
Biochemistry
, vol.44
, pp. 16475-16490
-
-
Sullivan, J.E.1
Holdgate, G.A.2
Campbell, D.3
Timms, D.4
Gerhardt, S.5
Breed, J.6
Breeze, A.L.7
Bermingham, A.8
Pauptit, R.A.9
Norman, R.A.10
Embrey, K.J.11
Read, J.12
VanScyoc, W.S.13
Ward, W.H.14
-
122
-
-
42449089351
-
Enzyme kinetics and binding studies on inhibitors of MEK protein kinase
-
VanScyoc, W. S.; Holdgate, G. A.; Sullivan, J. E.; Ward, W. H. Enzyme kinetics and binding studies on inhibitors of MEK protein kinase Biochemistry 2008, 47, 5017-5027
-
(2008)
Biochemistry
, vol.47
, pp. 5017-5027
-
-
VanScyoc, W.S.1
Holdgate, G.A.2
Sullivan, J.E.3
Ward, W.H.4
-
123
-
-
0038788004
-
Additivity and the physical basis of multivalency effects: A thermodynamic investigation of the calcium EDTA interaction
-
Christensen, T.; Gooden, D. M.; Kung, J. E.; Toone, E. J. Additivity and the physical basis of multivalency effects: a thermodynamic investigation of the calcium EDTA interaction J. Am. Chem. Soc. 2003, 125, 7357-7366
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 7357-7366
-
-
Christensen, T.1
Gooden, D.M.2
Kung, J.E.3
Toone, E.J.4
-
124
-
-
84860359784
-
Finding the sweet spot: The role of nature and nurture in medicinal chemistry
-
Hann, M. M.; Keseru, G. M. Finding the sweet spot: the role of nature and nurture in medicinal chemistry Nature Rev. Drug Discovery 2012, 11, 355-365
-
(2012)
Nature Rev. Drug Discovery
, vol.11
, pp. 355-365
-
-
Hann, M.M.1
Keseru, G.M.2
-
125
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann, M. M.; Leach, A. R.; Harper, G. Molecular complexity and its impact on the probability of finding leads for drug discovery J. Chem. Inf. Comput. Sci. 2001, 41, 856-864
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
|