-
2
-
-
50249154886
-
Small-molecule inhibitors of protein-protein interactions
-
Berg, T. Small-molecule inhibitors of protein-protein interactions. Curr. Opin. Drug Discov. Devel. 11, 666-674 (2008).
-
(2008)
Curr. Opin. Drug Discov. Devel.
, vol.11
, pp. 666-674
-
-
Berg, T.1
-
3
-
-
79951960238
-
Small-molecule protein-protein interaction inhibitors: Therapeutic potential in light of molecular size, chemical space, and ligand binding efficiency considerations
-
Buchwald, P. Small-molecule protein-protein interaction inhibitors: therapeutic potential in light of molecular size, chemical space, and ligand binding efficiency considerations. IUBMB Life 62, 724-731 (2010).
-
(2010)
IUBMB Life
, vol.62
, pp. 724-731
-
-
Buchwald, P.1
-
4
-
-
33646567148
-
Between a rock and a hard place?
-
Whitty, A. & Kumaravel, G. Between a rock and a hard place? Nat. Chem. Biol. 2, 112-118 (2006).
-
(2006)
Nat. Chem. Biol.
, vol.2
, pp. 112-118
-
-
Whitty, A.1
Kumaravel, G.2
-
5
-
-
37249004920
-
Reaching for high-hanging fruit in drug discovery at protein-protein interfaces
-
Wells, J.A. & McClendon, C.L. Reaching for high-hanging fruit in drug discovery at protein-protein interfaces. Nature 450, 1001-1009 (2007).
-
(2007)
Nature
, vol.450
, pp. 1001-1009
-
-
Wells, J.A.1
McClendon, C.L.2
-
6
-
-
33847381100
-
A decade of fragment-based drug design: Strategic advances and lessons learned
-
Hajduk, P.J. & Greer, J. A decade of fragment-based drug design: strategic advances and lessons learned. Nat. Rev. Drug Discov. 6, 211-219 (2007).
-
(2007)
Nat. Rev. Drug Discov.
, vol.6
, pp. 211-219
-
-
Hajduk, P.J.1
Greer, J.2
-
7
-
-
84873433440
-
Using a fragment-based approach to target protein-protein interactions
-
Scott, D.E. et al. Using a fragment-based approach to target protein-protein interactions. ChemBioChem 14, 332-342 (2013).
-
(2013)
ChemBioChem
, vol.14
, pp. 332-342
-
-
Scott, D.E.1
-
8
-
-
79960990847
-
And structural lessons from recent successes in protein-protein interaction inhibition (2P2I)
-
Morelli, X., Bourgeas, R. & Roche, P. Chemical and structural lessons from recent successes in protein-protein interaction inhibition (2P2I). Curr. Opin. Chem. Biol. 15, 475-481 (2011).
-
(2011)
Curr. Opin. Chem. Biol.
, vol.15
, pp. 475-481
-
-
Morelli, X.1
Bourgeas, R.2
Chemical, R.P.3
-
9
-
-
84876546810
-
2P2Idb: A structural database dedicated to orthosteric modulation of protein-protein interactions
-
Basse, M.J. et al. 2P2Idb: a structural database dedicated to orthosteric modulation of protein-protein interactions. Nucleic Acids Res. 41, D824-D827 (2013).
-
(2013)
Nucleic Acids Res.
, vol.41
-
-
Basse, M.J.1
-
10
-
-
79953314480
-
The resurgence of covalent drugs
-
Singh, J., Petter, R.C., Baillie, T.A. & Whitty, A. The resurgence of covalent drugs. Nat. Rev. Drug Discov. 10, 307-317 (2011).
-
(2011)
Nat. Rev. Drug Discov.
, vol.10
, pp. 307-317
-
-
Singh, J.1
Petter, R.C.2
Baillie, T.A.3
Whitty, A.4
-
11
-
-
4444291734
-
Activation of apoptosis in vivo by a hydrocarbon-stapled BH3 helix
-
Walensky, L.D. et al. Activation of apoptosis in vivo by a hydrocarbon-stapled BH3 helix. Science 305, 1466-1470 (2004).
-
(2004)
Science
, vol.305
, pp. 1466-1470
-
-
Walensky, L.D.1
-
12
-
-
35048895357
-
Targeting protein-protein interactions: Lessons from p53/MDM2
-
Murray, J.K. & Gellman, S.H. Targeting protein-protein interactions: lessons from p53/MDM2. Biopolymers 88, 657-686 (2007).
-
(2007)
Biopolymers
, vol.88
, pp. 657-686
-
-
Murray, J.K.1
Gellman, S.H.2
-
13
-
-
84879020527
-
Plucking the high hanging fruit: A systematic approach for targeting protein-protein interactions
-
Raj, M., Bullock, B.N. & Arora, P.S. Plucking the high hanging fruit: a systematic approach for targeting protein-protein interactions. Bioorg. Med. Chem. 21, 4051-4057 (2013).
-
(2013)
Bioorg. Med. Chem.
, vol.21
, pp. 4051-4057
-
-
Raj, M.1
Bullock, B.N.2
Arora, P.S.3
-
14
-
-
46449115901
-
The exploration of macrocycles for drug discovery-an underexploited structural class
-
Driggers, E.M., Hale, S.P., Lee, J. & Terrett, N.K. The exploration of macrocycles for drug discovery-an underexploited structural class. Nat. Rev. Drug Discov. 7, 608-624 (2008).
-
(2008)
Nat. Rev. Drug Discov.
, vol.7
, pp. 608-624
-
-
Driggers, E.M.1
Hale, S.P.2
Lee, J.3
Terrett, N.K.4
-
15
-
-
15444377930
-
What can a chemist learn from nature's macrocycles? - A brief, conceptual view
-
Wessjohann, L.A., Ruijter, E., Garcia-Rivera, D. & Brandt, W. What can a chemist learn from nature's macrocycles?-a brief, conceptual view. Mol. Divers. 9, 171-186 (2005).
-
(2005)
Mol. Divers.
, vol.9
, pp. 171-186
-
-
Wessjohann, L.A.1
Ruijter, E.2
Garcia-Rivera, D.3
Brandt, W.4
-
16
-
-
79953777824
-
Macrocycles are great cycles: Applications, opportunities, and challenges of synthetic macrocycles in drug discovery
-
Marsault, E. & Peterson, M.L. Macrocycles are great cycles: applications, opportunities, and challenges of synthetic macrocycles in drug discovery. J. Med. Chem. 54, 1961-2004 (2011).
-
(2011)
J. Med. Chem.
, vol.54
, pp. 1961-2004
-
-
Marsault, E.1
Peterson, M.L.2
-
17
-
-
84864679725
-
Macrocycles in new drug discovery
-
Mallinson, J. & Collins, I. Macrocycles in new drug discovery. Future Med. Chem. 4, 1409-1438 (2012).
-
(2012)
Future Med. Chem.
, vol.4
, pp. 1409-1438
-
-
Mallinson, J.1
Collins, I.2
-
18
-
-
84879641206
-
Macrocyclic drugs and synthetic methodologies toward macrocycles
-
Yu, X. & Sun, D. Macrocyclic drugs and synthetic methodologies toward macrocycles. Molecules 18, 6230-6268 (2013).
-
(2013)
Molecules
, vol.18
, pp. 6230-6268
-
-
Yu, X.1
Sun, D.2
-
19
-
-
84892163643
-
Macrocyclic drugs and clinical candidates: What can medicinal chemists learn from their properties?
-
Giordanetto, F. & Kihlberg, J. Macrocyclic drugs and clinical candidates: what can medicinal chemists learn from their properties? J. Med. Chem. 57, 278-295 (2014).
-
(2014)
J. Med. Chem.
, vol.57
, pp. 278-295
-
-
Giordanetto, F.1
Kihlberg, J.2
-
20
-
-
44949134801
-
The impact of natural products upon modern drug discovery
-
Ganesan, A. The impact of natural products upon modern drug discovery. Curr. Opin. Chem. Biol. 12, 306-317 (2008).
-
(2008)
Curr. Opin. Chem. Biol.
, vol.12
, pp. 306-317
-
-
Ganesan, A.1
-
21
-
-
0034461768
-
Drug-like properties and the causes of poor solubility and poor permeability
-
Lipinski, C.A. Drug-like properties and the causes of poor solubility and poor permeability. J. Pharmacol. Toxicol. Methods 44, 235-249 (2000).
-
(2000)
J. Pharmacol. Toxicol. Methods
, vol.44
, pp. 235-249
-
-
Lipinski, C.A.1
-
22
-
-
41549115075
-
Assessing drug-likeness-what are we missing?
-
Vistoli, G., Pedretti, A. & Testa, B. Assessing drug-likeness-what are we missing? Drug Discov. Today 13, 285-294 (2008).
-
(2008)
Drug Discov. Today
, vol.13
, pp. 285-294
-
-
Vistoli, G.1
Pedretti, A.2
Testa, B.3
-
23
-
-
77955615249
-
Chemoinformatic analysis of biologically active macrocycles
-
Brandt, W., Haupt, V.J. & Wessjohann, L.A. Chemoinformatic analysis of biologically active macrocycles. Curr. Top. Med. Chem. 10, 1361-1379 (2010).
-
(2010)
Curr. Top. Med. Chem.
, vol.10
, pp. 1361-1379
-
-
Brandt, W.1
Haupt, V.J.2
Wessjohann, L.A.3
-
24
-
-
84878789554
-
Form and function in cyclic peptide natural products: A pharmacokinetic perspective
-
Bockus, A.T., McEwen, C.M. & Lokey, R.S. Form and function in cyclic peptide natural products: a pharmacokinetic perspective. Curr. Top. Med. Chem. 13, 821-836 (2013).
-
(2013)
Curr. Top. Med. Chem.
, vol.13
, pp. 821-836
-
-
Bockus, A.T.1
McEwen, C.M.2
Lokey, R.S.3
-
25
-
-
80054853098
-
On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds
-
White, T.R. et al. On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds. Nat. Chem. Biol. 7, 810-817 (2011).
-
(2011)
Nat. Chem. Biol.
, vol.7
, pp. 810-817
-
-
White, T.R.1
-
26
-
-
61449104961
-
Fragment-based identification of druggable 'hot spots' of proteins using Fourier domain correlation techniques
-
Brenke, R. et al. Fragment-based identification of druggable 'hot spots' of proteins using Fourier domain correlation techniques. Bioinformatics 25, 621-627 (2009).
-
(2009)
Bioinformatics
, vol.25
, pp. 621-627
-
-
Brenke, R.1
-
27
-
-
33947658802
-
Identification of hot spots within druggable binding regions by computational solvent mapping of proteins
-
Landon, M.R., Lancia, D.R. Jr., Yu, J., Thiel, S.C. & Vajda, S. Identification of hot spots within druggable binding regions by computational solvent mapping of proteins. J. Med. Chem. 50, 1231-1240 (2007).
-
(2007)
J. Med. Chem.
, vol.50
, pp. 1231-1240
-
-
Landon, M.R.1
Lancia Jr., D.R.2
Yu, J.3
Thiel, S.C.4
Vajda, S.5
-
28
-
-
80051966197
-
Structural conservation of druggable hot spots in protein-protein interfaces
-
Kozakov, D. et al. Structural conservation of druggable hot spots in protein-protein interfaces. Proc. Natl. Acad. Sci. USA 108, 13528-13533 (2011).
-
(2011)
Proc. Natl. Acad. Sci. USA
, vol.108
, pp. 13528-13533
-
-
Kozakov, D.1
-
29
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
Gaulton, A. et al. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 40, D1100-D1107 (2012).
-
(2012)
Nucleic Acids Res.
, vol.40
-
-
Gaulton, A.1
-
30
-
-
1642357706
-
The many roles of computation in drug discovery
-
Jorgensen, W.L. The many roles of computation in drug discovery. Science 303, 1813-1818 (2004).
-
(2004)
Science
, vol.303
, pp. 1813-1818
-
-
Jorgensen, W.L.1
-
31
-
-
0003187567
-
The atomic structure of protein-protein recognition sites
-
Lo Conte, L., Chothia, C. & Janin, J. The atomic structure of protein-protein recognition sites. J. Mol. Biol. 285, 2177-2198 (1999).
-
(1999)
J. Mol. Biol.
, vol.285
, pp. 2177-2198
-
-
Lo Conte, L.1
Chothia, C.2
Janin, J.3
-
32
-
-
33646757492
-
On the nature of cavities on protein surfaces: Application to the identification of drug-binding sites
-
Nayal, M. & Honig, B. On the nature of cavities on protein surfaces: application to the identification of drug-binding sites. Proteins 63, 892-906 (2006).
-
(2006)
Proteins
, vol.63
, pp. 892-906
-
-
Nayal, M.1
Honig, B.2
-
33
-
-
33746885488
-
Probing hot spots at protein-ligand binding sites: A fragment-based approach using biophysical methods
-
Ciulli, A., Williams, G., Smith, A.G., Blundell, T.L. & Abell, C. Probing hot spots at protein-ligand binding sites: a fragment-based approach using biophysical methods. J. Med. Chem. 49, 4992-5000 (2006).
-
(2006)
J. Med. Chem.
, vol.49
, pp. 4992-5000
-
-
Ciulli, A.1
Williams, G.2
Smith, A.G.3
Blundell, T.L.4
Abell, C.5
-
34
-
-
0036469060
-
Unraveling hot spots in binding interfaces: Progress and challenges
-
DeLano, W.L. Unraveling hot spots in binding interfaces: progress and challenges. Curr. Opin. Struct. Biol. 12, 14-20 (2002).
-
(2002)
Curr. Opin. Struct. Biol.
, vol.12
, pp. 14-20
-
-
Delano, W.L.1
-
35
-
-
33947658802
-
Identification of hot spots within druggable binding regions by computational solvent mapping of proteins
-
Landon, M.R., Lancia, D.R. Jr., Yu, J., Thiel, S.C. & Vajda, S. Identification of hot spots within druggable binding regions by computational solvent mapping of proteins. J. Med. Chem. 50, 1231-1240 (2007).
-
(2007)
J. Med. Chem.
, vol.50
, pp. 1231-1240
-
-
Landon, M.R.1
Lancia Jr., D.R.2
Yu, J.3
Thiel, S.C.4
Vajda, S.5
-
36
-
-
72149100511
-
Binding hot spots and amantadine orientation in the influenza A virus M2 proton channel
-
Chuang, G.Y. et al. Binding hot spots and amantadine orientation in the influenza A virus M2 proton channel. Biophys. J. 97, 2846-2853 (2009).
-
(2009)
Biophys. J.
, vol.97
, pp. 2846-2853
-
-
Chuang, G.Y.1
-
37
-
-
84555195240
-
Robust identification of binding hot spots using continuum electrostatics: Application to hen egg-white lysozyme
-
Hall, D.H. et al. Robust identification of binding hot spots using continuum electrostatics: application to hen egg-white lysozyme. J. Am. Chem. Soc. 133, 20668-20671 (2011).
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 20668-20671
-
-
Hall, D.H.1
-
38
-
-
80054860512
-
Analysis of binding site hot spots on the surface of Ras GTPase
-
Buhrman, G. et al. Analysis of binding site hot spots on the surface of Ras GTPase. J. Mol. Biol. 413, 773-789 (2011).
-
(2011)
J. Mol. Biol.
, vol.413
, pp. 773-789
-
-
Buhrman, G.1
-
39
-
-
84865494461
-
Relationship between hot spot residues and ligand binding hot spots in protein-protein interfaces
-
Zerbe, B.S., Hall, D.R., Vajda, S., Whitty, A. & Kozakov, D. Relationship between hot spot residues and ligand binding hot spots in protein-protein interfaces. J. Chem. Inf. Model. 52, 2236-2244 (2012).
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 2236-2244
-
-
Zerbe, B.S.1
Hall, D.R.2
Vajda, S.3
Whitty, A.4
Kozakov, D.5
-
40
-
-
84858044079
-
Hot spot analysis for driving the development of hits into leads in fragment-based drug discovery
-
Hall, D.R., Ngan, C.H., Zerbe, B.S., Kozakov, D. & Vajda, S. Hot spot analysis for driving the development of hits into leads in fragment-based drug discovery. J. Chem. Inf. Model. 52, 199-209 (2012).
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 199-209
-
-
Hall, D.R.1
Ngan, C.H.2
Zerbe, B.S.3
Kozakov, D.4
Vajda, S.5
-
41
-
-
84876706823
-
Comprehensive experimental and computational analysis of binding energy hot spots at the NF-κB essential modulator/IKKβ protein-protein interface
-
Golden, M.S. et al. Comprehensive experimental and computational analysis of binding energy hot spots at the NF-κB essential modulator/IKKβ protein-protein interface. J. Am. Chem. Soc. 135, 6242-6256 (2013).
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 6242-6256
-
-
Golden, M.S.1
-
42
-
-
0032959590
-
Structural basis for inhibition of the Hsp90 molecular chaperone by the antitumor antibiotics radicicol and geldanamycin
-
Roe, S.M. et al. Structural basis for inhibition of the Hsp90 molecular chaperone by the antitumor antibiotics radicicol and geldanamycin. J. Med. Chem. 42, 260-266 (1999).
-
(1999)
J. Med. Chem.
, vol.42
, pp. 260-266
-
-
Roe, S.M.1
-
43
-
-
17144373303
-
Druggability indices for protein targets derived from NMR-based screening data
-
Hajduk, P.J., Huth, J.R. & Fesik, S.W. Druggability indices for protein targets derived from NMR-based screening data. J. Med. Chem. 48, 2518-2525 (2005).
-
(2005)
J. Med. Chem.
, vol.48
, pp. 2518-2525
-
-
Hajduk, P.J.1
Huth, J.R.2
Fesik, S.W.3
-
44
-
-
38549150173
-
Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble
-
Landon, M.R. et al. Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble. Chem. Biol. Drug Des. 71, 106-116 (2008).
-
(2008)
Chem. Biol. Drug Des.
, vol.71
, pp. 106-116
-
-
Landon, M.R.1
-
45
-
-
84867025688
-
Optimizing PK properties of cyclic peptides: The effect of side chain substitutions on permeability and clearance
-
Rand, A.C. et al. Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance. Medchemcomm. 3, 1282-1289 (2012).
-
(2012)
Medchemcomm.
, vol.3
, pp. 1282-1289
-
-
Rand, A.C.1
-
46
-
-
1942453243
-
Ligand efficiency: A useful metric for lead selection
-
Hopkins, A.L., Groom, C.R. & Alex, A. Ligand efficiency: a useful metric for lead selection. Drug Discov. Today 9, 430-431 (2004).
-
(2004)
Drug Discov. Today
, vol.9
, pp. 430-431
-
-
Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
-
47
-
-
33845364148
-
Fragment-based drug design: How big is too big?
-
Hajduk, P.J. Fragment-based drug design: how big is too big? J. Med. Chem. 49, 6972-6976 (2006).
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6972-6976
-
-
Hajduk, P.J.1
-
48
-
-
0037030653
-
Molecular properties that influence the oral bioavailability of drug candidates
-
Veber, D.F. et al. Molecular properties that influence the oral bioavailability of drug candidates. J. Med. Chem. 45, 2615-2623 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2615-2623
-
-
Veber, D.F.1
-
49
-
-
17644380257
-
Predicting drug disposition via application of BCS: Transport/absorption/ elimination interplay and development of a biopharmaceutics drug disposition classification system
-
Wu, C.Y. & Benet, L.Z. Predicting drug disposition via application of BCS: transport/absorption/ elimination interplay and development of a biopharmaceutics drug disposition classification system. Pharm. Res. 22, 11-23 (2005).
-
(2005)
Pharm. Res.
, vol.22
, pp. 11-23
-
-
Wu, C.Y.1
Benet, L.Z.2
-
50
-
-
0347361638
-
Characteristic physical properties and structural fragments of marketed oral drugs
-
Vieth, M. et al. Characteristic physical properties and structural fragments of marketed oral drugs. J. Med. Chem. 47, 224-232 (2004).
-
(2004)
J. Med. Chem.
, vol.47
, pp. 224-232
-
-
Vieth, M.1
-
51
-
-
0015222647
-
The interpretation of protein structures: Estimation of static accessibility
-
Lee, B. & Richards, F.M. The interpretation of protein structures: estimation of static accessibility. J. Mol. Biol. 55, 379-400 (1971).
-
(1971)
J. Mol. Biol.
, vol.55
, pp. 379-400
-
-
Lee, B.1
Richards, F.M.2
-
52
-
-
33847347192
-
Diverse, high-quality test set for the validation of protein-ligand docking performance
-
Hartshorn, M.J. et al. Diverse, high-quality test set for the validation of protein-ligand docking performance. J. Med. Chem. 50, 726-741 (2007).
-
(2007)
J. Med. Chem.
, vol.50
, pp. 726-741
-
-
Hartshorn, M.J.1
-
53
-
-
80051966197
-
Structural conservation of druggable hot spots in protein-protein interfaces
-
Kozakov, D. et al. Structural conservation of druggable hot spots in protein-protein interfaces. Proc. Natl. Acad. Sci. USA 108, 13528-13533 (2011).
-
(2011)
Proc. Natl. Acad. Sci. USA
, vol.108
, pp. 13528-13533
-
-
Kozakov, D.1
-
54
-
-
84858044079
-
Hot spot analysis for driving the development of hits into leads in fragment-based drug discovery
-
Hall, D.R., Ngan, C.H., Zerbe, B.S., Kozakov, D. & Vajda, S. Hot spot analysis for driving the development of hits into leads in fragment-based drug discovery. J. Chem. Inf. Model. 52, 199-209 (2012).
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 199-209
-
-
Hall, D.R.1
Ngan, C.H.2
Zerbe, B.S.3
Kozakov, D.4
Vajda, S.5
-
55
-
-
0002322469
-
On a test of whether one of two random variables is stochastically larger than the other
-
Mann, H. & Whitney, D. On a test of whether one of two random variables is stochastically larger than the other. Ann. Math. Stat. 18, 50-60 (1947).
-
(1947)
Ann. Math. Stat.
, vol.18
, pp. 50-60
-
-
Mann, H.1
Whitney, D.2
-
56
-
-
0000923503
-
Asymptotic theory of certain "goodness-of-fit" criteria based on stochastic processes
-
Anderson, T. & Darling, D. Asymptotic theory of certain "goodness-of-fit" criteria based on stochastic processes. Ann. Math. Stat. 23, 193-212 (1952).
-
(1952)
Ann. Math. Stat.
, vol.23
, pp. 193-212
-
-
Anderson, T.1
Darling, D.2
|