-
1
-
-
0020002135
-
Enzymes of the reninangiotensin system and their inhibitors
-
Ondetti,M.A. and Cushman,D.W. (1982) Enzymes of the reninangiotensin system and their inhibitors. Ann. Rev. Biochem., 51, 283-308.
-
(1982)
Ann. Rev. Biochem.
, vol.51
, pp. 283-308
-
-
Ondetti, M.A.1
Cushman, D.W.2
-
2
-
-
0019958486
-
Potent new inhibitors of human renin
-
Szelke,M., Leckie,B., Hallett,A. et al. (1982) Potent new inhibitors of human renin. Nature, 299, 555-557.
-
(1982)
Nature
, vol.299
, pp. 555-557
-
-
Szelke, M.1
Leckie, B.2
Hallett, A.3
-
3
-
-
0020564328
-
Three-dimensional structure, specificity and catalytic mechanism of renin
-
Blundell,T., Sibanda,B.L. and Pearl,L. (1983) Three-dimensional structure, specificity and catalytic mechanism of renin. Nature, 304, 273-275.
-
(1983)
Nature
, vol.304
, pp. 273-275
-
-
Blundell, T.1
Sibanda, B.L.2
Pearl, L.3
-
4
-
-
0024344021
-
Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 A resolution
-
Miller,M., Schneider,J., Sathyanarayana,B.K. et al. (1989) Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 A resolution. Science, 246, 1149-1152.
-
(1989)
Science
, vol.246
, pp. 1149-1152
-
-
Miller, M.1
Schneider, J.2
Sathyanarayana, B.K.3
-
5
-
-
20244373125
-
X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes
-
Lapatto,R., Blundell,T., Hemmings,A. et al. (1989) X-ray analysis of HIV-1 proteinase at 2.7 A resolution confirms structural homology among retroviral enzymes. Nature, 342, 299-302.
-
(1989)
Nature
, vol.342
, pp. 299-302
-
-
Lapatto, R.1
Blundell, T.2
Hemmings, A.3
-
6
-
-
0036176766
-
Rational approach to AIDS drug design through structural biology
-
Wlodawer,A. (2002) Rational approach to AIDS drug design through structural biology. Ann. Rev. Med., 53, 595-614.
-
(2002)
Ann. Rev. Med.
, vol.53
, pp. 595-614
-
-
Wlodawer, A.1
-
7
-
-
58149092163
-
CREDO: A Protein-Ligand Interaction Database for Drug Discovery
-
Schreyer,A. and Blundell,T. (2009) CREDO: A Protein-Ligand Interaction Database for Drug Discovery. Chem. Biol. Drug Des., 73, 157-167.
-
(2009)
Chem. Biol. Drug Des.
, vol.73
, pp. 157-167
-
-
Schreyer, A.1
Blundell, T.2
-
8
-
-
84862847617
-
PROLIX: Rapid mining of protein-ligand interactions in large crystal structure databases
-
Weisel,M., Bitter,H.M., Diederich,F. et al. (2012) PROLIX: rapid mining of protein-ligand interactions in large crystal structure databases. J. Chem. Inf. Model., 52, 1450-1461.
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 1450-1461
-
-
Weisel, M.1
Bitter, H.M.2
Diederich, F.3
-
9
-
-
0035950051
-
Ligand-protein database: Linking protein-ligand complex structures to binding data
-
Roche,O., Kiyama,R. and Brooks,C. (2001) Ligand-protein database: linking protein-ligand complex structures to binding data. J. Med. Chem., 44, 3592-3598.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 3592-3598
-
-
Roche, O.1
Kiyama, R.2
Brooks, C.3
-
10
-
-
0033954256
-
The protein data bank
-
Berman,H.M., Westbrook,J., Feng,Z. et al. (2000) The protein data bank. Nucleic Acids Res., 28, 235-242.
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
-
11
-
-
4344592378
-
Fragment-based lead discovery
-
Rees,D., Congreve,M., Murray,C. et al. (2004) Fragment-based lead discovery. Nat. Rev. Drug. Discov., 3, 660-672.
-
(2004)
Nat. Rev. Drug. Discov.
, vol.3
, pp. 660-672
-
-
Rees, D.1
Congreve, M.2
Murray, C.3
-
12
-
-
33847381100
-
A decade of fragment-based drug design: Strategic advances and lessons learned
-
Greer,J. and Hajduk,P. A decade of fragment-based drug design: strategic advances and lessons learned. Nat. Rev. Drug Discov., 6, 211-219.
-
Nat. Rev. Drug Discov.
, vol.6
, pp. 211-219
-
-
Greer, J.1
Hajduk, P.2
-
13
-
-
0036051992
-
High-throughput crystallography for lead discovery in drug design
-
Blundell,T.L., Jhoti,H. and Abell,C. (2002) High-throughput crystallography for lead discovery in drug design. Nat. Rev. Drug Discov., 1, 45-54.
-
(2002)
Nat. Rev. Drug Discov.
, vol.1
, pp. 45-54
-
-
Blundell, T.L.1
Jhoti, H.2
Abell, C.3
-
14
-
-
70349756972
-
Atomic interactions and profile of small molecules disrupting protei1n-protein interfaces: The TIMBAL database
-
Higueruelo,A.P., Schreyer,A. et al. (2009) Atomic interactions and profile of small molecules disrupting protei1n-protein interfaces: the TIMBAL database. Chem. Biol. Drug Design, 74, 457-467.
-
(2009)
Chem. Biol. Drug Design
, vol.74
, pp. 457-467
-
-
Higueruelo, A.P.1
Schreyer, A.2
-
15
-
-
84870810902
-
Biophysical and computational fragment-based approaches to targeting protein-protein interactions: Applications in structure-guided drug discovery
-
Winter,A., Higueruelo,A.P., Marsh,M. et al. (2012) Biophysical and computational fragment-based approaches to targeting protein-protein interactions: applications in structure-guided drug discovery. Q. Rev. Biophys., 45, 1-44.
-
(2012)
Q. Rev. Biophys.
, vol.45
, pp. 1-44
-
-
Winter, A.1
Higueruelo, A.P.2
Marsh, M.3
-
16
-
-
79960884702
-
Comprehensive, atomic-level characterization of structurally characterized protein-protein interactions: The PICCOLO database
-
Bickerton,G.R., Higueruelo,A.P. and Blundell,T.L. (2011) Comprehensive, atomic-level characterization of structurally characterized protein-protein interactions: the PICCOLO database. BMC bioinformatics, 12, 313.
-
(2011)
BMC Bioinformatics
, vol.12
, pp. 313
-
-
Bickerton, G.R.1
Higueruelo, A.P.2
Blundell, T.L.3
-
17
-
-
66349098186
-
BIPA: A database for protein-nucleic acid interaction in 3D structures
-
Lee,S. and Blundell,T.L. (2009) BIPA: a database for protein-nucleic acid interaction in 3D structures. Bioinformatics, 25, 1559-60.
-
(2009)
Bioinformatics
, vol.25
, pp. 1559-1560
-
-
Lee, S.1
Blundell, T.L.2
-
18
-
-
42449152858
-
The use of protein-ligand interaction fingerprints in docking
-
Brewerton,S. (2008) The use of protein-ligand interaction fingerprints in docking. Curr. Opin. in Drug Discovery & development, 11, 356-364.
-
(2008)
Curr. Opin. In Drug Discovery & Development
, vol.11
, pp. 356-364
-
-
Brewerton, S.1
-
19
-
-
0346962971
-
Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions
-
Deng,Z., Chuaqui,C. and Singh,J. (2004) Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. J. Med. Chem., 47, 337-344.
-
(2004)
J. Med. Chem.
, vol.47
, pp. 337-344
-
-
Deng, Z.1
Chuaqui, C.2
Singh, J.3
-
20
-
-
0346962971
-
Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions
-
Chuaqui,C., Deng,Z. and Singh,J Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. J. Med. Chem., 47, 337-344.
-
J. Med. Chem.
, vol.47
, pp. 337-344
-
-
Chuaqui, C.1
Deng, Z.2
Singh, J.3
-
21
-
-
34547508202
-
Directing macromolecular conformation through halogen bonds
-
Voth,A., Hays,F. and Ho,P. (2007) Directing macromolecular conformation through halogen bonds. Proc. Natl Acad. Sci. USA, 104, 6188-6193.
-
(2007)
Proc. Natl Acad. Sci. USA
, vol.104
, pp. 6188-6193
-
-
Voth, A.1
Hays, F.2
Ho, P.3
-
22
-
-
10044239249
-
Halogen bonds in biological molecules
-
Auffinger,P., Hays,F.A., Westhof,E. and Ho,P.S. (2004) Halogen bonds in biological molecules. Proc. Natl Acad. Sci. USA, 101, 16789-16794.
-
(2004)
Proc. Natl Acad. Sci. USA
, vol.101
, pp. 16789-16794
-
-
Auffinger, P.1
Hays, F.A.2
Westhof, E.3
Ho, P.S.4
-
23
-
-
77953631827
-
A medicinal chemist's guide to molecular interactions
-
Bissantz,C., Kuhn,B. and Stahl,M. (2010) A medicinal chemist's guide to molecular interactions. Journal of medicinal chemistry, 53, 5061-84.
-
(2010)
Journal of Medicinal Chemistry
, vol.53
, pp. 5061-5084
-
-
Bissantz, C.1
Kuhn, B.2
Stahl, M.3
-
24
-
-
0001094923
-
Carbonyl-Carbonyl Interactions can be Competitive with Hydrogen Bonds
-
Allen,F.H., Baalham,C.A., Lommerse,J.P.M. and Raithby,P.R. (1998) Carbonyl-Carbonyl Interactions can be Competitive with Hydrogen Bonds. Acta Crystallogr. Sec. B, 54, 320-329.
-
(1998)
Acta Crystallogr. Sec. B
, vol.54
, pp. 320-329
-
-
Allen, F.H.1
Baalham, C.A.2
Lommerse, J.P.M.3
Raithby, P.R.4
-
25
-
-
62449337409
-
The structure of the leukemia drug imatinib bound to human quinone reductase 2 (NQO2)
-
Winger,J., Hantschel,O., Furga,G.S. et al. (2009) The structure of the leukemia drug imatinib bound to human quinone reductase 2 (NQO2). BMC Struct. Biol., 9, 7.
-
(2009)
BMC Struct. Biol.
, vol.9
, pp. 7
-
-
Winger, J.1
Hantschel, O.2
Furga, G.S.3
-
26
-
-
34848842845
-
Geometry of non-bonded interactions involving planar groups in proteins
-
Chakrabarti,P. and Bhattacharyya,R. (2007) Geometry of non-bonded interactions involving planar groups in proteins. Progr. Biophys. Mol. Biol., 95, 83-137.
-
(2007)
Progr. Biophys. Mol. Biol.
, vol.95
, pp. 83-137
-
-
Chakrabarti, P.1
Bhattacharyya, R.2
-
27
-
-
84863966819
-
Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization
-
Graves,B., Thompson,T., Xia,M. et al. (2012) Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization. Proc. Natl Acad. Sci. USA, 109, 11788-11793.
-
(2012)
Proc. Natl Acad. Sci. USA
, vol.109
, pp. 11788-11793
-
-
Graves, B.1
Thompson, T.2
Xia, M.3
-
28
-
-
84870308957
-
Essential considerations for using protein-ligand structures in drug discovery
-
Warren,G.L., Do,T.D., Kelley,B.P. et al. (2012) Essential considerations for using protein-ligand structures in drug discovery. Drug Discov. Today, 17, 1270-1281.
-
(2012)
Drug Discov. Today
, vol.17
, pp. 1270-1281
-
-
Warren, G.L.1
Do, T.D.2
Kelley, B.P.3
-
30
-
-
0036014778
-
Rearrangement of cruickshank's formulae for the diffraction-component precision index
-
Blow,D.M. (2002) Rearrangement of cruickshank's formulae for the diffraction-component precision index. Acta Crystallogr. Sec D Biol Crystallogr., 58, 792-797.
-
(2002)
Acta Crystallogr. Sec D Biol Crystallogr.
, vol.58
, pp. 792-797
-
-
Blow, D.M.1
-
31
-
-
42149108650
-
ASEDock-docking based on alpha spheres and excluded volumes
-
Goto,J., Kataoka,R., Muta,H. et al. (2008) ASEDock-docking based on alpha spheres and excluded volumes. J. Chem. Inf. Modeling, 48, 583-590.
-
(2008)
J. Chem. Inf. Modeling
, vol.48
, pp. 583-590
-
-
Goto, J.1
Kataoka, R.2
Muta, H.3
-
32
-
-
84862192766
-
ChEMBL: A large-scale bioactivity database for drug discovery
-
Gaulton,A., Bellis,L.J., Bento,A.P. et al. (2012) ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res., 40, D1100-D1107.
-
(2012)
Nucleic Acids Res.
, vol.40
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
-
33
-
-
84872183652
-
USRCAT: Real-time ultrafast shape recognition with pharmacophoric constraints
-
Schreyer,A.M. and Blundell,T. (2012) USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints. J. Cheminform., 4, 27.
-
(2012)
J. Cheminform.
, vol.4
, pp. 27
-
-
Schreyer, A.M.1
Blundell, T.2
-
34
-
-
77952716960
-
Molecular shape and medicinal chemistry: A perspective
-
Nicholls,A., McGaughey,G.B., Sheridan,R.P. et al. (2010) Molecular shape and medicinal chemistry: a perspective. J. Med. Chem., 53, 3862-3886.
-
(2010)
J. Med. Chem.
, vol.53
, pp. 3862-3886
-
-
Nicholls, A.1
McGaughey, G.B.2
Sheridan, R.P.3
-
35
-
-
77957931761
-
jsPhyloSVG: A javascript library for visualizing interactive and vector-based phylogenetic trees on the web
-
Smits,S.A. and Ouverney,C.C. (2010) jsPhyloSVG: a javascript library for visualizing interactive and vector-based phylogenetic trees on the web. PLoS One, 5, e12267.
-
(2010)
PLoS One
, vol.5
-
-
Smits, S.A.1
Ouverney, C.C.2
-
36
-
-
0032058905
-
RECAPRetrosynthetic Combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
-
Lewell,X.Q., Judd,D.B., Watson,S.P. et al. (1998) RECAPRetrosynthetic Combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Model., 38, 511-522.
-
(1998)
J. Chem. Inf. Model.
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
-
38
-
-
84856201851
-
Quantifying the chemical beauty of drugs
-
Bickerton,G.R., Paolini,G. V, Besnard,J. et al. (2012) Quantifying the chemical beauty of drugs. Nat. Chem., 4, 90-98.
-
(2012)
Nat. Chem.
, vol.4
, pp. 90-98
-
-
Bickerton, G.R.1
Paolini, G.V.2
Besnard, J.3
-
39
-
-
34547260921
-
Ultrafast shape recognition to search compound databases for similar molecular shapes
-
Ballester,P.J. and Richards,W.G Ultrafast shape recognition to search compound databases for similar molecular shapes. J. Comput. Chem., 28, 1711-1723.
-
J. Comput. Chem.
, vol.28
, pp. 1711-1723
-
-
Ballester, P.J.1
Richards, W.G.2
-
40
-
-
74049126603
-
Prospective virtual screening with Ultrafast Shape Recognition: The identification of novel inhibitors of arylamine N-acetyltransferases
-
Ballester,P.J., Westwood,I., Laurieri,N. et al. (2010) Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases. J. R. Soc. Interface, 7, 335-42.
-
(2010)
J. R. Soc. Interface
, vol.7
, pp. 335-342
-
-
Ballester, P.J.1
Westwood, I.2
Laurieri, N.3
-
41
-
-
75749155406
-
Alignment-free ultra-high-throughput comparison of druggable protein-ligand binding sites
-
Weill,N. and Rognan,D. (2010) Alignment-free ultra-high-throughput comparison of druggable protein-ligand binding sites. J. Chem. Inform. Model., 50, 123-135.
-
(2010)
J. Chem. Inform. Model.
, vol.50
, pp. 123-135
-
-
Weill, N.1
Rognan, D.2
-
42
-
-
67650457580
-
On the origins of enzyme inhibitor selectivity and promiscuity: A case study of protein kinase binding to staurosporine
-
Tanramluk,D., Schreyer,A., Pitt,W.R. et al. (2009) On the origins of enzyme inhibitor selectivity and promiscuity: a case study of protein kinase binding to staurosporine. Chem. Biol. Drug Des., 74, 16-24.
-
(2009)
Chem. Biol. Drug Des.
, vol.74
, pp. 16-24
-
-
Tanramluk, D.1
Schreyer, A.2
Pitt, W.R.3
-
43
-
-
33846039019
-
Ensembl 2007
-
Hubbard,T.J., Aken,B.L., Beal,K. et al. (2007) Ensembl 2007. Nucleic Acids Res., 35, 610-617.
-
(2007)
Nucleic Acids Res.
, vol.35
, pp. 610-617
-
-
Hubbard, T.J.1
Aken, B.L.2
Beal, K.3
-
44
-
-
33846989758
-
Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules
-
Qiu,X., Mistry,A., Ammirati,M.J. et al. (2007) Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules. Nat. Struct. Mol. Biol., 14, 106-113.
-
(2007)
Nat. Struct. Mol. Biol.
, vol.14
, pp. 106-113
-
-
Qiu, X.1
Mistry, A.2
Ammirati, M.J.3
|