-
1
-
-
28244486354
-
On the reaction of cells and of nerve-endings to certain poisons, cheifly as regards the reaction of striated muscle to nicotine and to curari
-
J.N. Langley On the reaction of cells and of nerve-endings to certain poisons, cheifly as regards the reaction of striated muscle to nicotine and to curari J. Physiol. 33 1905 374 413
-
(1905)
J. Physiol.
, vol.33
, pp. 374-413
-
-
Langley, J.N.1
-
2
-
-
33748325882
-
Drug-target residence time and its implications for lead optimization
-
R.A. Copeland Drug-target residence time and its implications for lead optimization Nat. Rev. Drug Discov. 5 2006 730 739
-
(2006)
Nat. Rev. Drug Discov.
, vol.5
, pp. 730-739
-
-
Copeland, R.A.1
-
3
-
-
58449131873
-
The role of binding kinetics in therapeutically useful drug action
-
D.C. Swinney The role of binding kinetics in therapeutically useful drug action Curr. Opin. Drug Discov. Dev. 12 2009 31 39
-
(2009)
Curr. Opin. Drug Discov. Dev.
, vol.12
, pp. 31-39
-
-
Swinney, D.C.1
-
4
-
-
77955329488
-
Drug-target residence time: Critical information for lead optimization
-
H. Lu, and P.J. Tonge Drug-target residence time: critical information for lead optimization Curr. Opin. Chem. Biol. 14 2010 467 474
-
(2010)
Curr. Opin. Chem. Biol.
, vol.14
, pp. 467-474
-
-
Lu, H.1
Tonge, P.J.2
-
5
-
-
84863228021
-
2A receptor agonists is positively correlated to their receptor residence time
-
2A receptor agonists is positively correlated to their receptor residence time Br. J. Pharmacol. 166 2012 1846 1859
-
(2012)
Br. J. Pharmacol.
, vol.166
, pp. 1846-1859
-
-
Guo, D.1
-
6
-
-
1842684070
-
Turning down, but not off: Neuroprotection requires a paradigm shift in drug development
-
S.A. Lipton Turning down, but not off: neuroprotection requires a paradigm shift in drug development Nature 428 2004 473
-
(2004)
Nature
, vol.428
, pp. 473
-
-
Lipton, S.A.1
-
7
-
-
43049158125
-
Designing transient binding drugs: A new concept for drug discovery
-
S. Ohlson Designing transient binding drugs: a new concept for drug discovery Drug Discov. Today 13 2008 433 439
-
(2008)
Drug Discov. Today
, vol.13
, pp. 433-439
-
-
Ohlson, S.1
-
8
-
-
84862869593
-
Clozapine, atypical antipsychotics, and the benefits of fast-off D2 dopamine receptor antagonism
-
G. Vauquelin Clozapine, atypical antipsychotics, and the benefits of fast-off D2 dopamine receptor antagonism Naunyn-Schmiedeberg's Arch. Pharmacol. 385 2012 337 372
-
(2012)
Naunyn-Schmiedeberg's Arch. Pharmacol.
, vol.385
, pp. 337-372
-
-
Vauquelin, G.1
-
9
-
-
79961007102
-
The need for high throughput kinetics early in the drug discovery process
-
W. Keighley The need for high throughput kinetics early in the drug discovery process Drug Disc. World Summer 2011 2011 39 45
-
(2011)
Drug Disc. World Summer 2011
, pp. 39-45
-
-
Keighley, W.1
-
10
-
-
84859388604
-
Investigation of the effect of molecular properties on the binding kinetics of a ligand to its biological target
-
D.C. Miller Investigation of the effect of molecular properties on the binding kinetics of a ligand to its biological target Med. Chem. Commun. 3 2012 449 452
-
(2012)
Med. Chem. Commun.
, vol.3
, pp. 449-452
-
-
Miller, D.C.1
-
11
-
-
84859956726
-
Binding kinetics redefine the antagonist pharmacology of the corticotropin-releasing factor type 1 receptor
-
B.A. Fleck Binding kinetics redefine the antagonist pharmacology of the corticotropin-releasing factor type 1 receptor J. Pharmacol. Exp. Ther. 341 2012 518 531
-
(2012)
J. Pharmacol. Exp. Ther.
, vol.341
, pp. 518-531
-
-
Fleck, B.A.1
-
12
-
-
0026320866
-
The energy landscapes and motions of proteins
-
H. Frauenfelder The energy landscapes and motions of proteins Science 254 1991 1598 1603
-
(1991)
Science
, vol.254
, pp. 1598-1603
-
-
Frauenfelder, H.1
-
13
-
-
0031020117
-
Effects of the intramolecular disulfide bond on ligand binding dynamics in myoglobin
-
T. Uchida Effects of the intramolecular disulfide bond on ligand binding dynamics in myoglobin Biochemistry 36 1997 324 332
-
(1997)
Biochemistry
, vol.36
, pp. 324-332
-
-
Uchida, T.1
-
14
-
-
77951987627
-
A slow, tight binding inhibitor of InhA, the enoyl-acyl carrier protein reductase from Mycobacterium tuberculosis
-
S.R. Luckner A slow, tight binding inhibitor of InhA, the enoyl-acyl carrier protein reductase from Mycobacterium tuberculosis J. Biol. Chem. 285 2010 14330 14337
-
(2010)
J. Biol. Chem.
, vol.285
, pp. 14330-14337
-
-
Luckner, S.R.1
-
15
-
-
84863115467
-
Structure and dynamics of the M3 muscarinic acetylcholine receptor
-
A.C. Kruse Structure and dynamics of the M3 muscarinic acetylcholine receptor Nature 482 2012 552 556
-
(2012)
Nature
, vol.482
, pp. 552-556
-
-
Kruse, A.C.1
-
16
-
-
18344395134
-
Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site
-
C. Pargellis Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site Nat. Struct. Biol. 9 2002 268 272
-
(2002)
Nat. Struct. Biol.
, vol.9
, pp. 268-272
-
-
Pargellis, C.1
-
17
-
-
81555218671
-
Design and synthesis of inhaled p38 inhibitors for the treatment of chronic obstructive pulmonary disease
-
D.S. Millan Design and synthesis of inhaled p38 inhibitors for the treatment of chronic obstructive pulmonary disease J. Med. Chem. 52 2011 7797 7814
-
(2011)
J. Med. Chem.
, vol.52
, pp. 7797-7814
-
-
Millan, D.S.1
-
18
-
-
0033994636
-
The pharmacological properties of tiotropium
-
B.J. Barnes The pharmacological properties of tiotropium Chest 117 Suppl. 2 2000 63 66
-
(2000)
Chest
, vol.117
, Issue.SUPPL. 2
, pp. 63-66
-
-
Barnes, B.J.1
-
19
-
-
84867602726
-
The influence of receptor kinetics on the onset and duration of action, and the therapeutic index of NVA237 and tiotropium
-
D.A. Sykes The influence of receptor kinetics on the onset and duration of action, and the therapeutic index of NVA237 and tiotropium J. Pharmacol. Exp. Ther. 343 2012 520 528
-
(2012)
J. Pharmacol. Exp. Ther.
, vol.343
, pp. 520-528
-
-
Sykes, D.A.1
-
22
-
-
0029873697
-
Rapid, electrostatically assisted association of proteins
-
G. Schreiber, and A.R. Fersht Rapid, electrostatically assisted association of proteins Nat. Struct. Biol. 3 1996 427 431
-
(1996)
Nat. Struct. Biol.
, vol.3
, pp. 427-431
-
-
Schreiber, G.1
Fersht, A.R.2
-
23
-
-
0037192170
-
Nucleotide binding to Na, K-ATPase: The role of electrostatic interactions
-
N.U. Fedosova Nucleotide binding to Na, K-ATPase: the role of electrostatic interactions Biochemistry 41 2002 1267 1273
-
(2002)
Biochemistry
, vol.41
, pp. 1267-1273
-
-
Fedosova, N.U.1
-
24
-
-
0030828982
-
Electrostatic influence on the kinetics of ligand binding to acetylcholinesterase. Distinctions between active center ligands and fasciculin
-
Z. Radić Electrostatic influence on the kinetics of ligand binding to acetylcholinesterase. Distinctions between active center ligands and fasciculin J. Biol. Chem. 272 1997 23265 23277
-
(1997)
J. Biol. Chem.
, vol.272
, pp. 23265-23277
-
-
Radić, Z.1
-
25
-
-
84862867185
-
Why continuum electrostatics theories cannot explain biological structure, polyelectrolytes or ionic strength effects in ion-protein interactions
-
K.D. Collins Why continuum electrostatics theories cannot explain biological structure, polyelectrolytes or ionic strength effects in ion-protein interactions Biophys. Chem. 167 2012 43 59
-
(2012)
Biophys. Chem.
, vol.167
, pp. 43-59
-
-
Collins, K.D.1
-
26
-
-
0031678068
-
Dominant role of local dipolar interactions in phosphate binding to a receptor cleft with an electronegative charge surface: Equilibrium, kinetic, and crystallographic studies
-
P.S. Ledvina Dominant role of local dipolar interactions in phosphate binding to a receptor cleft with an electronegative charge surface: equilibrium, kinetic, and crystallographic studies Protein Sci. 7 1998 2550 2559
-
(1998)
Protein Sci.
, vol.7
, pp. 2550-2559
-
-
Ledvina, P.S.1
-
27
-
-
42149143745
-
Carbonic anhydrase as a model for biophysical and physical-organic studies of proteins and protein-ligand binding
-
V.M. Krishnamurthy Carbonic anhydrase as a model for biophysical and physical-organic studies of proteins and protein-ligand binding Chem. Rev. 103 2008 946 1051
-
(2008)
Chem. Rev.
, vol.103
, pp. 946-1051
-
-
Krishnamurthy, V.M.1
-
28
-
-
0030474049
-
What can we learn from molecular recognition in protein-ligand complexes for the design of new drugs?
-
H.-J. Böhm, and G. Klebe What can we learn from molecular recognition in protein-ligand complexes for the design of new drugs? Angew. Chem. Int. Ed. Engl. 3S 1996 2588 2614
-
(1996)
Angew. Chem. Int. Ed. Engl.
, vol.3 S
, pp. 2588-2614
-
-
Böhm, H.-J.1
Klebe, G.2
-
29
-
-
0030729485
-
The effects of heme pocket hydrophobicity on the ligand binding dynamics in myoglobin as studied with leucine 29 mutants
-
T. Uchida The effects of heme pocket hydrophobicity on the ligand binding dynamics in myoglobin as studied with leucine 29 mutants J. Biol. Chem. 272 1997 30108 30114
-
(1997)
J. Biol. Chem.
, vol.272
, pp. 30108-30114
-
-
Uchida, T.1
-
30
-
-
84872837570
-
Solvent fluctuations in hydrophobic cavity-ligand binding kinetics
-
P. Setny Solvent fluctuations in hydrophobic cavity-ligand binding kinetics Proc. Natl. Acad. Sci. U. S. A. 110 2013 1197 1202
-
(2013)
Proc. Natl. Acad. Sci. U. S. A.
, vol.110
, pp. 1197-1202
-
-
Setny, P.1
-
31
-
-
54749087040
-
Mechanism of fast peptide recognition by SH3 domains
-
M. Ahmad Mechanism of fast peptide recognition by SH3 domains Angew. Chem. Int. Ed. Engl. 47 2008 7626 7630
-
(2008)
Angew. Chem. Int. Ed. Engl.
, vol.47
, pp. 7626-7630
-
-
Ahmad, M.1
-
32
-
-
70350751573
-
Dewetting-controlled binding of ligands to hydrophobic pockets
-
P. Setny Dewetting-controlled binding of ligands to hydrophobic pockets Phys. Rev. Lett. 103 2009 187801
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 187801
-
-
Setny, P.1
-
33
-
-
78650656571
-
Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa
-
S. Han Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa Proc. Natl. Acad. Sci. U. S. A. 107 2010 22002 22007
-
(2010)
Proc. Natl. Acad. Sci. U. S. A.
, vol.107
, pp. 22002-22007
-
-
Han, S.1
-
34
-
-
78650261675
-
Evidence that water can reduce the kinetic stability of protein-hydrophobic ligand interactions
-
L. Liu Evidence that water can reduce the kinetic stability of protein-hydrophobic ligand interactions J. Am. Chem. Soc. 132 2010 17658 17660
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 17658-17660
-
-
Liu, L.1
-
35
-
-
80052001378
-
Pathway and mechanism of drug binding to G-protein-coupled receptors
-
R.O. Dror Pathway and mechanism of drug binding to G-protein-coupled receptors Proc. Natl. Acad. Sci. U. S. A. 108 2011 13118 13123
-
(2011)
Proc. Natl. Acad. Sci. U. S. A.
, vol.108
, pp. 13118-13123
-
-
Dror, R.O.1
-
36
-
-
83055179348
-
Shielded hydrogen bonds as structural determinants of binding kinetics: Application in drug design
-
P. Schmidtke Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design J. Am. Chem. Soc. 133 2011 18903 18910
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 18903-18910
-
-
Schmidtke, P.1
-
37
-
-
26944481188
-
Interfaces and the driving force of hydrophobic assembly
-
D. Chandler Interfaces and the driving force of hydrophobic assembly Nature 437 2005 640 647
-
(2005)
Nature
, vol.437
, pp. 640-647
-
-
Chandler, D.1
-
38
-
-
79952375489
-
HTS reporter displacement assay for fragment screening and fragment evolution toward leads with optimized binding kinetics, binding selectivity, and thermodynamic signature
-
L.C. Kuo, Elsevier
-
L. Neumann HTS reporter displacement assay for fragment screening and fragment evolution toward leads with optimized binding kinetics, binding selectivity, and thermodynamic signature L.C. Kuo, Methods in Enzymology: Fragment-Based Drug Design Tools, Practical Approaches, and Examples Vol. 493 2011 Elsevier 299 320
-
(2011)
Methods in Enzymology: Fragment-Based Drug Design Tools, Practical Approaches, and Examples
, vol.493
, pp. 299-320
-
-
Neumann, L.1
-
39
-
-
79952383501
-
From experimental design to validated hits: A comprehensive walk-through of fragment lead identification using surface plasmon resonance
-
L.C. Kuo, Elsevier
-
A.M. Giannetti From experimental design to validated hits: a comprehensive walk-through of fragment lead identification using surface plasmon resonance L.C. Kuo, Methods in Enzymology: Fragment-Based Drug Design Tools, Practical Approaches, and Examples Vol. 493 2011 Elsevier 169 218
-
(2011)
Methods in Enzymology: Fragment-Based Drug Design Tools, Practical Approaches, and Examples
, vol.493
, pp. 169-218
-
-
Giannetti, A.M.1
-
40
-
-
78049403279
-
Ligand binding assays at equilibrium: Validation and interpretation
-
E.C. Hulme, and M.A. Trevethick Ligand binding assays at equilibrium: validation and interpretation Br. J. Pharmacol. 161 2010 1219 1237
-
(2010)
Br. J. Pharmacol.
, vol.161
, pp. 1219-1237
-
-
Hulme, E.C.1
Trevethick, M.A.2
-
41
-
-
79960156006
-
2A receptor
-
2A receptor J. Med. Chem. 54 2011 4312 4323
-
(2011)
J. Med. Chem.
, vol.54
, pp. 4312-4323
-
-
Zhukov, A.1
-
42
-
-
84857190619
-
Evidence for dynamics in proteins as a mechanism for ligand dissociation
-
M.J. Carroll Evidence for dynamics in proteins as a mechanism for ligand dissociation Nat. Chem. Biol. 8 2012 246 252
-
(2012)
Nat. Chem. Biol.
, vol.8
, pp. 246-252
-
-
Carroll, M.J.1
-
43
-
-
79959420922
-
Enzymatic transition states, transition-state analogs, dynamics, thermodynamics, and lifetimes
-
V.L. Schramm Enzymatic transition states, transition-state analogs, dynamics, thermodynamics, and lifetimes Ann. Rev. Biophys. 80 2011 703 732
-
(2011)
Ann. Rev. Biophys.
, vol.80
, pp. 703-732
-
-
Schramm, V.L.1
-
44
-
-
84867743209
-
Time-resolved structural studies at synchrotrons and X-ray free electron lasers: Opportunities and challenges
-
R. Neutze, and K. Moffat Time-resolved structural studies at synchrotrons and X-ray free electron lasers: opportunities and challenges Curr. Opin. Struct. Biol. 22 2012 651 659
-
(2012)
Curr. Opin. Struct. Biol.
, vol.22
, pp. 651-659
-
-
Neutze, R.1
Moffat, K.2
-
45
-
-
77953080085
-
Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations
-
R.O. Dror Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations J. Gen. Phys. 135 2010 555 562
-
(2010)
J. Gen. Phys.
, vol.135
, pp. 555-562
-
-
Dror, R.O.1
-
46
-
-
79960007037
-
Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations
-
I. Buch Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations Proc. Natl. Acad. Sci. U. S. A. 108 2011 10184 10189
-
(2011)
Proc. Natl. Acad. Sci. U. S. A.
, vol.108
, pp. 10184-10189
-
-
Buch, I.1
-
47
-
-
79959275847
-
How does a drug molecule find its target binding site?
-
Y. Shan How does a drug molecule find its target binding site? J. Am. Chem. Soc. 133 2011 9181 9183
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 9181-9183
-
-
Shan, Y.1
-
48
-
-
33847126878
-
Binding pathways of ligands to HIV-1 protease: Coarse-grained and atomistic simulations
-
C.E. Chang Binding pathways of ligands to HIV-1 protease: coarse-grained and atomistic simulations Chem. Biol. Drug Des. 69 2007 5 13
-
(2007)
Chem. Biol. Drug Des.
, vol.69
, pp. 5-13
-
-
Chang, C.E.1
-
49
-
-
65549124993
-
TIGER2: An improved algorithm for temperature intervals with global exchange of replicas
-
X. Li TIGER2: an improved algorithm for temperature intervals with global exchange of replicas J. Chem. Phys. 130 2009 174106
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 174106
-
-
Li, X.1
-
50
-
-
80053937582
-
Gating and intermolecular interactions in ligand-protein association: Coarse-grained modeling of HIV-1 protease
-
M. Kang Gating and intermolecular interactions in ligand-protein association: coarse-grained modeling of HIV-1 protease J. Chem. Theory Comput. 7 2011 3438 3446
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3438-3446
-
-
Kang, M.1
-
51
-
-
33751218931
-
Unbinding of retinoic acid from the retinoic acid receptor by random expulsion molecular dynamics
-
P. Carlsson Unbinding of retinoic acid from the retinoic acid receptor by random expulsion molecular dynamics Biophys. J. 91 2006 3151 3161
-
(2006)
Biophys. J.
, vol.91
, pp. 3151-3161
-
-
Carlsson, P.1
-
52
-
-
69749115865
-
2-adrenergic receptor
-
2-adrenergic receptor J. Mol. Biol. 392 2009 1102 1115
-
(2009)
J. Mol. Biol.
, vol.392
, pp. 1102-1115
-
-
Wang, T.1
Duan, Y.2
-
53
-
-
69049084558
-
Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations
-
F. Pietrucci Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations J. Am. Chem. Soc. 131 2009 11811 11818
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 11811-11818
-
-
Pietrucci, F.1
-
54
-
-
77952844866
-
Single-molecule pulling simulation can discern active from inactive enzyme inhibitors
-
F. Colizzi Single-molecule pulling simulation can discern active from inactive enzyme inhibitors J. Am. Chem. Soc. 132 2010 7361 7371
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 7361-7371
-
-
Colizzi, F.1
-
55
-
-
77950450012
-
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition
-
V. Limongelli Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition Proc. Natl. Acad. Sci. U. S. A. 107 2010 5411 5416
-
(2010)
Proc. Natl. Acad. Sci. U. S. A.
, vol.107
, pp. 5411-5416
-
-
Limongelli, V.1
-
56
-
-
8644247487
-
Improved structure-activity relationship analysis of HIV-1 protease inhibitors using interaction kinetic data
-
C.F. Shuman Improved structure-activity relationship analysis of HIV-1 protease inhibitors using interaction kinetic data J. Med. Chem. 47 2004 5953 5961
-
(2004)
J. Med. Chem.
, vol.47
, pp. 5953-5961
-
-
Shuman, C.F.1
-
57
-
-
34249342240
-
Replacing affinity with binding kinetics in QSAR studies resolves otherwise confounded effects
-
K. Andersson, and M.D. Hamalainen Replacing affinity with binding kinetics in QSAR studies resolves otherwise confounded effects J. Chemometr. 20 2007 370 375
-
(2007)
J. Chemometr.
, vol.20
, pp. 370-375
-
-
Andersson, K.1
Hamalainen, M.D.2
-
58
-
-
0000846782
-
Effect of rotation on the diffusion-controlled rate of ligand-protein association
-
T.L. Hill Effect of rotation on the diffusion-controlled rate of ligand-protein association Proc. Natl. Acad. Sci. U. S. A. 72 1975 4918 4922
-
(1975)
Proc. Natl. Acad. Sci. U. S. A.
, vol.72
, pp. 4918-4922
-
-
Hill, T.L.1
-
59
-
-
80052462704
-
Conformational adaptation in drug-target interactions and residence time
-
R.A. Copeland Conformational adaptation in drug-target interactions and residence time Future Med. Chem. 3 2011 1491 1501
-
(2011)
Future Med. Chem.
, vol.3
, pp. 1491-1501
-
-
Copeland, R.A.1
|