-
1
-
-
0034677966
-
Drug discovery: A historical perspective
-
J. Drews Drug discovery: a historical perspective Science 287 2000 1960 1964
-
(2000)
Science
, vol.287
, pp. 1960-1964
-
-
Drews, J.1
-
3
-
-
80052083563
-
Nanobody stabilization of G protein-coupled receptor conformational states
-
J. Steyaert, and B.K. Kobilka Nanobody stabilization of G protein-coupled receptor conformational states Curr. Opin. Struct. Biol. 21 2011 567 572
-
(2011)
Curr. Opin. Struct. Biol.
, vol.21
, pp. 567-572
-
-
Steyaert, J.1
Kobilka, B.K.2
-
4
-
-
84865298889
-
Highlights from recently determined structures of membrane proteins: A focus on channels and transporters
-
G. Sciara, and F. Mancia Highlights from recently determined structures of membrane proteins: a focus on channels and transporters Curr. Opin. Struct. Biol. 22 2012 476 481
-
(2012)
Curr. Opin. Struct. Biol.
, vol.22
, pp. 476-481
-
-
Sciara, G.1
Mancia, F.2
-
5
-
-
84881100549
-
Advances in NMR structures of integral membrane proteins
-
I. Maslennikov, and S. Choe Advances in NMR structures of integral membrane proteins Curr. Opin. Struct. Biol. 23 2013 555 562
-
(2013)
Curr. Opin. Struct. Biol.
, vol.23
, pp. 555-562
-
-
Maslennikov, I.1
Choe, S.2
-
6
-
-
84859899405
-
Contemporary Methods in Structure Determination of Membrane Proteins by Solution NMR
-
G. Zhu, Springer Berlin Heidelberg
-
T. Qureshi, and N.K. Goto Contemporary Methods in Structure Determination of Membrane Proteins by Solution NMR G. Zhu, NMR Proteins Small Biomol 2012 Springer Berlin Heidelberg 123 185
-
(2012)
NMR Proteins Small Biomol
, pp. 123-185
-
-
Qureshi, T.1
Goto, N.K.2
-
7
-
-
84865968938
-
Computational drug discovery
-
S. Ou-Yang, J. Lu, X. Kong, Z. Liang, C. Luo, and H. Jiang Computational drug discovery Acta Pharmacol. Sin. 33 2012 1131 1140
-
(2012)
Acta Pharmacol. Sin.
, vol.33
, pp. 1131-1140
-
-
Ou-Yang, S.1
Lu, J.2
Kong, X.3
Liang, Z.4
Luo, C.5
Jiang, H.6
-
8
-
-
80054950510
-
Molecular dynamics simulations and drug discovery
-
J.D. Durrant, and J.A. McCammon Molecular dynamics simulations and drug discovery BMC Biol. 9 2011 71
-
(2011)
BMC Biol.
, vol.9
, pp. 71
-
-
Durrant, J.D.1
McCammon, J.A.2
-
9
-
-
84871381838
-
Accounting for receptor flexibility and enhanced sampling methods in computer-aided drug design
-
W. Sinko, S. Lindert, and J.A. McCammon Accounting for receptor flexibility and enhanced sampling methods in computer-aided drug design Chem. Biol. Drug Des. 81 2013 41 49
-
(2013)
Chem. Biol. Drug Des.
, vol.81
, pp. 41-49
-
-
Sinko, W.1
Lindert, S.2
McCammon, J.A.3
-
10
-
-
0037231646
-
The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme
-
J.-H. Lin, A.L. Perryman, J.R. Schames, and J.A. McCammon The relaxed complex method: accommodating receptor flexibility for drug design with an improved scoring scheme Biopolymers 68 2003 47 62
-
(2003)
Biopolymers
, vol.68
, pp. 47-62
-
-
Lin, J.-H.1
Perryman, A.L.2
Schames, J.R.3
McCammon, J.A.4
-
11
-
-
50249114683
-
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design
-
R.E. Amaro, R. Baron, and J.A. McCammon An improved relaxed complex scheme for receptor flexibility in computer-aided drug design J. Comput. Aided Mol. Des. 22 2008 693 705
-
(2008)
J. Comput. Aided Mol. Des.
, vol.22
, pp. 693-705
-
-
Amaro, R.E.1
Baron, R.2
McCammon, J.A.3
-
12
-
-
0029836953
-
Discovering high-affinity ligands for proteins: SAR by NMR
-
S.B. Shuker, P.J. Hajduk, R.P. Meadows, and S.W. Fesik Discovering high-affinity ligands for proteins: SAR by NMR Science 274 1996 1531 1534
-
(1996)
Science
, vol.274
, pp. 1531-1534
-
-
Shuker, S.B.1
Hajduk, P.J.2
Meadows, R.P.3
Fesik, S.W.4
-
13
-
-
55749115080
-
High-field solution NMR spectroscopy as a tool for assessing protein interactions with small molecule ligands
-
A.L. Skinner, and J.S. Laurence High-field solution NMR spectroscopy as a tool for assessing protein interactions with small molecule ligands J. Pharm. Sci. 97 2008 4670 4695
-
(2008)
J. Pharm. Sci.
, vol.97
, pp. 4670-4695
-
-
Skinner, A.L.1
Laurence, J.S.2
-
14
-
-
33750538244
-
Protein NMR-based screening in drug discovery
-
E.R. Zartler, and M.J. Shapiro Protein NMR-based screening in drug discovery Curr. Pharm. Des. 12 2006 3963 3972
-
(2006)
Curr. Pharm. Des.
, vol.12
, pp. 3963-3972
-
-
Zartler, E.R.1
Shapiro, M.J.2
-
15
-
-
51249121331
-
Perspectives on NMR in drug discovery: A technique comes of age
-
M. Pellecchia, I. Bertini, D. Cowburn, C. Dalvit, E. Giralt, and W. Jahnke et al. Perspectives on NMR in drug discovery: a technique comes of age Nat. Rev. Drug Discov. 7 2008 738 745
-
(2008)
Nat. Rev. Drug Discov.
, vol.7
, pp. 738-745
-
-
Pellecchia, M.1
Bertini, I.2
Cowburn, D.3
Dalvit, C.4
Giralt, E.5
Jahnke, W.6
-
16
-
-
84864426351
-
Facile backbone structure determination of human membrane proteins by NMR spectroscopy
-
C. Klammt, I. Maslennikov, M. Bayrhuber, C. Eichmann, N. Vajpai, and E.J. Chiu et al. Facile backbone structure determination of human membrane proteins by NMR spectroscopy Nat. Methods 9 2012 834 839
-
(2012)
Nat. Methods
, vol.9
, pp. 834-839
-
-
Klammt, C.1
Maslennikov, I.2
Bayrhuber, M.3
Eichmann, C.4
Vajpai, N.5
Chiu, E.J.6
-
17
-
-
0033970086
-
Epigenetic Regulation of Gene Expression in Cervical Cancer Cells by the Tumor Microenvironment
-
N. Denko, Cornelia Schindler, Albert Koong, K. Laderoute, C. Green, and A. Giaccia Epigenetic Regulation of Gene Expression in Cervical Cancer Cells by the Tumor Microenvironment Clin. Cancer Res. 6 2000 480 487
-
(2000)
Clin. Cancer Res.
, vol.6
, pp. 480-487
-
-
Denko, N.1
Schindler, C.2
Koong, A.3
Laderoute, K.4
Green, C.5
Giaccia, A.6
-
18
-
-
84858061040
-
Rcf1 mediates cytochrome oxidase assembly and respirasome formation, revealing heterogeneity of the enzyme complex
-
M. Vukotic, Silke Oeljeklaus, Sebastian Wiese, F.N. Vögtle, C. Meisinger, and H.E. Meyer et al. Rcf1 mediates cytochrome oxidase assembly and respirasome formation, revealing heterogeneity of the enzyme complex Cell Metab. 15 2012 336 347
-
(2012)
Cell Metab.
, vol.15
, pp. 336-347
-
-
Vukotic, M.1
Oeljeklaus, S.2
Wiese, S.3
Vögtle, F.N.4
Meisinger, C.5
Meyer, H.E.6
-
19
-
-
41149134824
-
Automated builder and database of protein/membrane complexes for molecular dynamics simulations
-
S. Jo, T. Kim, and W. Im Automated builder and database of protein/membrane complexes for molecular dynamics simulations PLoS One 2 2007 e880
-
(2007)
PLoS One
, vol.2
, pp. 880
-
-
Jo, S.1
Kim, T.2
Im, W.3
-
20
-
-
68949149548
-
CHARMM-GUI membrane builder for mixed bilayers and its application to yeast membranes
-
S. Jo, J.B. Lim, J.B. Klauda, and W. Im CHARMM-GUI membrane builder for mixed bilayers and its application to yeast membranes Biophys. J. 97 2009 50 58
-
(2009)
Biophys. J.
, vol.97
, pp. 50-58
-
-
Jo, S.1
Lim, J.B.2
Klauda, J.B.3
Im, W.4
-
21
-
-
0242593434
-
Development and current status of the CHARMM force field for nucleic acids
-
A.D. MacKerell, N. Banavali, and N. Foloppe Development and current status of the CHARMM force field for nucleic acids Biopolymers 56 2000 257 265
-
(2000)
Biopolymers
, vol.56
, pp. 257-265
-
-
Mackerell, A.D.1
Banavali, N.2
Foloppe, N.3
-
22
-
-
27344436659
-
Scalable molecular dynamics with NAMD
-
J.C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, and E. Villa et al. Scalable molecular dynamics with NAMD J. Comput. Chem. 26 2005 1781 1802
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1781-1802
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
-
23
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
J.-P. Ryckaert, G. Ciccotti, and H.J.C. Berendsen Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes J. Comput. Phys. 23 1977 327 341
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.-P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
24
-
-
30444448249
-
The GROMOS software for biomolecular simulation: GROMOS05
-
M. Christen, Philippe H. Hünenberger, D. Bakowies, R. Baron, R. Bürgi, and D.P. Geerke et al. The GROMOS software for biomolecular simulation: GROMOS05 J. Comput. Chem. 26 2005 1719 1751
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1719-1751
-
-
Christen, M.1
Hünenberger, P.H.2
Bakowies, D.3
Baron, R.4
Bürgi, R.5
Geerke, D.P.6
-
25
-
-
84897408090
-
-
Schrödinger, LLC, New York
-
LigPrep, version 2.6, Schrödinger, LLC, New York, 2013.
-
(2013)
LigPrep, Version 2.6
-
-
-
26
-
-
12144289984
-
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
-
R.A. Friesner, Jay L. Banks, Robert B. Murphy, T.A. Halgren, J.J. Klicic, and D.T. Mainz et al. Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy J. Med. Chem. 47 2004 1739 1749
-
(2004)
J. Med. Chem.
, vol.47
, pp. 1739-1749
-
-
Friesner, R.A.1
Banks, J.L.2
Murphy, R.B.3
Halgren, T.A.4
Klicic, J.J.5
Mainz, D.T.6
-
27
-
-
1642310340
-
Glide: A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening
-
T.A. Halgren, R.B. Murphy, R.A. Friesner, H.S. Beard, L.L. Frye, and W.T. Pollard et al. Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening J. Med. Chem. 47 2004 1750 1759
-
(2004)
J. Med. Chem.
, vol.47
, pp. 1750-1759
-
-
Halgren, T.A.1
Murphy, R.B.2
Friesner, R.A.3
Beard, H.S.4
Frye, L.L.5
Pollard, W.T.6
-
28
-
-
33750124980
-
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
-
R.A. Friesner, R.B. Murphy, Matthew P. Repasky, L.L. Frye, J.R. Greenwood, and T.A. Halgren et al. Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes J. Med. Chem. 49 2006 6177 6196
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6177-6196
-
-
Friesner, R.A.1
Murphy, R.B.2
Repasky, M.P.3
Frye, L.L.4
Greenwood, J.R.5
Halgren, T.A.6
-
29
-
-
84874112920
-
-
Schrödinger, LLC, New York
-
QikProp, version 3.5, Schrödinger, LLC, New York, 2012.
-
(2012)
QikProp, Version 3.5
-
-
-
30
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
C.A. Lipinski, F. Lombardo, B.W. Dominy, and P.J. Feeney Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Deliv. Rev. 46 2001 3 26
-
(2001)
Adv. Drug Deliv. Rev.
, vol.46
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
31
-
-
25144517646
-
Integrated Modeling Program, Applied Chemical Theory (IMPACT)
-
J.L. Banks, H.S. Beard, Y. Cao, A.E. Cho, W. Damm, and R. Farid et al. Integrated Modeling Program, Applied Chemical Theory (IMPACT) J. Comput. Chem. 26 2005 1752 1780
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1752-1780
-
-
Banks, J.L.1
Beard, H.S.2
Cao, Y.3
Cho, A.E.4
Damm, W.5
Farid, R.6
-
32
-
-
37749011993
-
Epik: A software program for pK(a) prediction and protonation state generation for drug-like molecules
-
J.C. Shelley, A. Cholleti, L.L. Frye, J.R. Greenwood, M.R. Timlin, and M. Uchimaya Epik: a software program for pK(a) prediction and protonation state generation for drug-like molecules J. Comput. Aided Mol. Des. 21 2007 681 691
-
(2007)
J. Comput. Aided Mol. Des.
, vol.21
, pp. 681-691
-
-
Shelley, J.C.1
Cholleti, A.2
Frye, L.L.3
Greenwood, J.R.4
Timlin, M.R.5
Uchimaya, M.6
-
33
-
-
76149120388
-
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
-
O. Trott, and A.J. Olson AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading J. Comput. Chem. 31 2010 455 461
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 455-461
-
-
Trott, O.1
Olson, A.J.2
-
34
-
-
0842265773
-
High level cell-free expression and specific labeling of integral membrane proteins
-
C. Klammt, Frank Löhr, Birgit Schäfer, W. Haase, V. Dötsch, and H. Rüterjans et al. High level cell-free expression and specific labeling of integral membrane proteins Eur. J. Biochem. 271 2004 568 580
-
(2004)
Eur. J. Biochem.
, vol.271
, pp. 568-580
-
-
Klammt, C.1
Löhr, F.2
Schäfer, B.3
Haase, W.4
Dötsch, V.5
Rüterjans, H.6
-
35
-
-
77954633619
-
Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis
-
I. Maslennikov, C. Klammt, E. Hwang, G. Kefala, M. Okamura, and L. Esquivies et al. Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis Proc. Natl. Acad. Sci. U S A 107 2010 10902 10907
-
(2010)
Proc. Natl. Acad. Sci. U S A
, vol.107
, pp. 10902-10907
-
-
Maslennikov, I.1
Klammt, C.2
Hwang, E.3
Kefala, G.4
Okamura, M.5
Esquivies, L.6
-
37
-
-
0003489517
-
Chapter 9 - Larger proteins and molecular interactions
-
J. Cavanagh, W.J. Fairbrother, A.G. Palmer, M. Rance, N.J. Skelton, second ed. Academic Press Burlington
-
J. Cavanagh, W.J. Fairbrother, A.G. Palmer III, M. Rance, and N.J. Skelton Chapter 9 - Larger proteins and molecular interactions J. Cavanagh, W.J. Fairbrother, A.G. Palmer, M. Rance, N.J. Skelton, Protein NMR Spectrosc second ed. 2007 Academic Press Burlington 725 780
-
(2007)
Protein NMR Spectrosc
, pp. 725-780
-
-
Cavanagh, J.1
Fairbrother, W.J.2
Palmer III, A.G.3
Rance, M.4
Skelton, N.J.5
-
38
-
-
4444221565
-
UCSF Chimera - A visualization system for exploratory research and analysis
-
E.F. Pettersen, T.D. Goddard, C.C. Huang, G.S. Couch, D.M. Greenblatt, and E.C. Meng et al. UCSF Chimera - A visualization system for exploratory research and analysis J. Comput. Chem. 25 2004 1605 1612
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1605-1612
-
-
Pettersen, E.F.1
Goddard, T.D.2
Huang, C.C.3
Couch, G.S.4
Greenblatt, D.M.5
Meng, E.C.6
-
39
-
-
0033168872
-
High-throughput nuclear magnetic resonance-based screening
-
P.J. Hajduk, Tobias Gerfin, Jean-Marc Boehlen, M. Häberli, D. Marek, and S.W. Fesik High-throughput nuclear magnetic resonance-based screening J. Med. Chem. 42 1999 2315 2317
-
(1999)
J. Med. Chem.
, vol.42
, pp. 2315-2317
-
-
Hajduk, P.J.1
Gerfin, T.2
Boehlen, J.-M.3
Häberli, M.4
Marek, D.5
Fesik, S.W.6
-
40
-
-
22144493017
-
Determining the optimal size of small molecule mixtures for high throughput NMR screening
-
K.A. Mercier, and R. Powers Determining the optimal size of small molecule mixtures for high throughput NMR screening J. Biomol. NMR 31 2005 243 258
-
(2005)
J. Biomol. NMR
, vol.31
, pp. 243-258
-
-
Mercier, K.A.1
Powers, R.2
-
41
-
-
15844394981
-
High capacity screening of pooled compounds: Identification of the active compound without re-assay of pool members
-
J.J. Devlin, Amy Liang, Lan Trinh, M.A. Polokoff, D. Senator, and W. Zheng et al. High capacity screening of pooled compounds: identification of the active compound without re-assay of pool members Drug Dev. Res. 37 1996 80 85
-
(1996)
Drug Dev. Res.
, vol.37
, pp. 80-85
-
-
Devlin, J.J.1
Liang, A.2
Trinh, L.3
Polokoff, M.A.4
Senator, D.5
Zheng, W.6
-
44
-
-
84877773919
-
Influences of membrane mimetic environments on membrane protein structures
-
H.-X. Zhou, and T.A. Cross Influences of membrane mimetic environments on membrane protein structures Annu. Rev. Biophys. 42 2013 361 392
-
(2013)
Annu. Rev. Biophys.
, vol.42
, pp. 361-392
-
-
Zhou, H.-X.1
Cross, T.A.2
|