-
1
-
-
54949108677
-
PubChem: Integrated platform of small molecules and biological activities
-
Amsterdam, the Netherlands: Elsevier Ralph AW, David CS
-
PubChem: integrated platform of small molecules and biological activities. Bolton EE, Wang Y, Thiessen PA, Bryant SH, Annual Reports in Computational Chemistry. Volume 4 Amsterdam, the Netherlands: Elsevier, Ralph AW, David CS, 2008 217 241
-
(2008)
Annual Reports in Computational Chemistry. Volume 4
, pp. 217-241
-
-
Bolton, E.E.1
Wang, Y.2
Thiessen, P.A.3
Bryant, S.H.4
-
2
-
-
75549087817
-
An overview of the PubChem BioAssay resource
-
10.1093/nar/gkp965 19933261
-
An overview of the PubChem BioAssay resource. Wang YL, Bolton E, Dracheva S, Karapetyan K, Shoemaker BA, Suzek TO, Wang JY, Xiao JW, Zhang J, Bryant SH, Nucleic Acids Res 2010 38 255 D266 10.1093/nar/gkp965 19933261
-
(2010)
Nucleic Acids Res
, vol.38
-
-
Wang, Y.L.1
Bolton, E.2
Dracheva, S.3
Karapetyan, K.4
Shoemaker, B.A.5
Suzek, T.O.6
Wang, J.Y.7
Xiao, J.W.8
Zhang, J.9
Bryant, S.H.10
-
3
-
-
84861400021
-
PubChem's BioAssay Database
-
10.1093/nar/gkr1132 22140110
-
PubChem's BioAssay Database. Wang YL, Xiao JW, Suzek TO, Zhang J, Wang JY, Zhou ZG, Han LY, Karapetyan K, Dracheva S, Shoemaker BA, et al. Nucleic Acids Res 2012 40 400 D412 10.1093/nar/gkr1132 22140110
-
(2012)
Nucleic Acids Res
, vol.40
-
-
Wang, Y.L.1
Xiao, J.W.2
Suzek, T.O.3
Zhang, J.4
Wang, J.Y.5
Zhou, Z.G.6
Han, L.Y.7
Karapetyan, K.8
Dracheva, S.9
Shoemaker, B.A.10
-
4
-
-
84857745267
-
Database resources of the National Center for Biotechnology Information
-
10.1093/nar/gkr1184 22140104
-
Database resources of the National Center for Biotechnology Information. Sayers EW, Barrett T, Benson DA, Bolton E, Bryant SH, Canese K, Chetvernin V, Church DM, DiCuccio M, Federhen S, et al. Nucleic Acids Res 2012 40 13 D25 10.1093/nar/gkr1184 22140104
-
(2012)
Nucleic Acids Res
, vol.40
-
-
Sayers, E.W.1
Barrett, T.2
Benson, D.A.3
Bolton, E.4
Bryant, S.H.5
Canese, K.6
Chetvernin, V.7
Church, D.M.8
Dicuccio, M.9
Federhen, S.10
-
5
-
-
84872057935
-
-
http://www.jcheminf.com/series/pubchem3d
-
PubChem3D Thematic Series http://www.jcheminf.com/series/pubchem3d
-
PubChem3D Thematic Series
-
-
-
6
-
-
79952218956
-
PubChem3D: Conformer generation
-
10.1186/1758-2946-3-4 21272340
-
PubChem3D: conformer generation. Bolton EE, Kim S, Bryant SH, J Cheminform 2011 3 4 10.1186/1758-2946-3-4 21272340
-
(2011)
J Cheminform
, vol.3
, pp. 4
-
-
Bolton, E.E.1
Kim, S.2
Bryant, S.H.3
-
7
-
-
79954461942
-
PubChem3D: Diversity of shape
-
10.1186/1758-2946-3-9 21418625
-
PubChem3D: diversity of shape. Bolton EE, Kim S, Bryant SH, J Cheminform 2011 3 9 10.1186/1758-2946-3-9 21418625
-
(2011)
J Cheminform
, vol.3
, pp. 9
-
-
Bolton, E.E.1
Kim, S.2
Bryant, S.H.3
-
8
-
-
79959715425
-
PubChem3D: Similar conformers
-
10.1186/1758-2946-3-13 21554721
-
PubChem3D: similar conformers. Bolton EE, Kim S, Bryant SH, J Cheminform 2011 3 13 10.1186/1758-2946-3-13 21554721
-
(2011)
J Cheminform
, vol.3
, pp. 13
-
-
Bolton, E.E.1
Kim, S.2
Bryant, S.H.3
-
9
-
-
84862698741
-
PubChem3D: Shape compatibility filtering using molecular shape quadrupoles
-
10.1186/1758-2946-3-25 21774809
-
PubChem3D: shape compatibility filtering using molecular shape quadrupoles. Kim S, Bolton EE, Bryant SH, J Cheminform 2011 3 25 10.1186/1758-2946-3-25 21774809
-
(2011)
J Cheminform
, vol.3
, pp. 25
-
-
Kim, S.1
Bolton, E.E.2
Bryant, S.H.3
-
10
-
-
84862681425
-
PubChem3D: Biologically relevant 3-D similarity
-
10.1186/1758-2946-3-26 21781288
-
PubChem3D: biologically relevant 3-D similarity. Kim S, Bolton EE, Bryant SH, J Cheminform 2011 3 26 10.1186/1758-2946-3-26 21781288
-
(2011)
J Cheminform
, vol.3
, pp. 26
-
-
Kim, S.1
Bolton, E.E.2
Bryant, S.H.3
-
11
-
-
80053175990
-
PubChem3D: A new resource for scientists
-
10.1186/1758-2946-3-32 21933373
-
PubChem3D: a new resource for scientists. Bolton EE, Chen J, Kim S, Han L, He S, Shi W, Simonyan V, Sun Y, Thiessen PA, Wang J, et al. J Cheminform 2011 3 32 10.1186/1758-2946-3-32 21933373
-
(2011)
J Cheminform
, vol.3
, pp. 32
-
-
Bolton, E.E.1
Chen, J.2
Kim, S.3
Han, L.4
He, S.5
Shi, W.6
Simonyan, V.7
Sun, Y.8
Thiessen, P.A.9
Wang, J.10
-
12
-
-
84862027743
-
Recognizing pitfalls in virtual screening: A critical review
-
10.1021/ci200528d
-
Recognizing pitfalls in virtual screening: a critical review. Scior T, Bender A, Tresadern G, Medina-Franco JL, Martinez-Mayorga K, Langer T, Cuanalo-Contreras K, Agrafiotis DK, J Chem Inf Model 2012 52 867 881 10.1021/ci200528d
-
(2012)
J Chem Inf Model
, vol.52
, pp. 867-881
-
-
Scior, T.1
Bender, A.2
Tresadern, G.3
Medina-Franco, J.L.4
Martinez-Mayorga, K.5
Langer, T.6
Cuanalo-Contreras, K.7
Agrafiotis, D.K.8
-
13
-
-
0347296066
-
Assessing the performance of OMEGA with respect to retrieving bioactive conformations
-
DOI 10.1016/S1093-3263(02)00204-8, PII S1093326302002048
-
Assessing the performance of OMEGA with respect to retrieving bioactive conformations. Bostrom J, Greenwood JR, Gottfries J, J Mol Graph Model 2003 21 449 462 10.1016/S1093-3263(02)00204-8 12543140 (Pubitemid 36120775)
-
(2003)
Journal of Molecular Graphics and Modelling
, vol.21
, Issue.5
, pp. 449-462
-
-
Bostrom, J.1
Greenwood, J.R.2
Gottfries, J.3
-
14
-
-
14944348527
-
A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
-
DOI 10.1021/jm040163o
-
A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction. Rush TS, Grant JA, Mosyak L, Nicholls A, J Med Chem 2005 48 1489 1495 10.1021/jm040163o 15743191 (Pubitemid 40364556)
-
(2005)
Journal of Medicinal Chemistry
, vol.48
, Issue.5
, pp. 1489-1495
-
-
Rush III, T.S.1
Grant, J.A.2
Mosyak, L.3
Nicholls, A.4
-
15
-
-
33846212271
-
Comparison of shape-matching and docking as virtual screening tools
-
DOI 10.1021/jm0603365
-
Comparison of shape-matching and docking as virtual screening tools. Hawkins PCD, Skillman AG, Nicholls A, J Med Chem 2007 50 74 82 10.1021/jm0603365 17201411 (Pubitemid 46105500)
-
(2007)
Journal of Medicinal Chemistry
, vol.50
, Issue.1
, pp. 74-82
-
-
Hawkins, P.C.D.1
Skillman, A.G.2
Nicholls, A.3
-
16
-
-
34547673017
-
Comparison of topological, shape, and docking methods in virtual screening
-
DOI 10.1021/ci700052x
-
Comparison of topological, shape, and docking methods in virtual screening. McGaughey GB, Sheridan RP, Bayly CI, Culberson JC, Kreatsoulas C, Lindsley S, Maiorov V, Truchon JF, Cornell WD, J Chem Inf Model 2007 47 1504 1519 10.1021/ci700052x 17591764 (Pubitemid 47210053)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.4
, pp. 1504-1519
-
-
McGaughey, G.B.1
Sheridan, R.P.2
Bayly, C.I.3
Culberson, J.C.4
Kreatsoulas, C.5
Lindsley, S.6
Maiorov, V.7
Truchon, J.-F.8
Cornell, W.D.9
-
17
-
-
41349093325
-
Multiple protein structures and multiple ligands: Effects on the apparent goodness of virtual screening results
-
10.1007/s10822-008-9168-9 18273559
-
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results. Sheridan RP, McGaughey GB, Cornell WD, J Comput Aided Mol Des 2008 22 257 265 10.1007/s10822-008-9168-9 18273559
-
(2008)
J Comput Aided Mol des
, vol.22
, pp. 257-265
-
-
Sheridan, R.P.1
McGaughey, G.B.2
Cornell, W.D.3
-
18
-
-
45749116266
-
Application of belief theory to similarity data fusion for use in analog searching and lead hopping
-
10.1021/ci7004498 18416545
-
Application of belief theory to similarity data fusion for use in analog searching and lead hopping. Muchmore SW, Debe DA, Metz JT, Brown SP, Martin YC, Hajduk PJ, J Chem Inf Model 2008 48 941 948 10.1021/ci7004498 18416545
-
(2008)
J Chem Inf Model
, vol.48
, pp. 941-948
-
-
Muchmore, S.W.1
Debe, D.A.2
Metz, J.T.3
Brown, S.P.4
Martin, Y.C.5
Hajduk, P.J.6
-
20
-
-
84872080183
-
-
Santa Fe, NM: OpenEye Scientific Software, Inc
-
Shape TK, C++, Version 1.8.0 Santa Fe, NM: OpenEye Scientific Software, Inc 2010
-
(2010)
C++, Version 1.8.0
-
-
Shape, T.K.1
-
21
-
-
0001109246
-
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
-
A fast method of molecular shape comparison: a simple application of a Gaussian description of molecular shape. Grant JA, Gallardo MA, Pickup BT, J Comput Chem 1996 17 1653 1666 10.1002/(SICI)1096-987X(19961115)17:14<1653:: AID-JCC7>3.0.CO;2-K (Pubitemid 126535414)
-
(1996)
Journal of Computational Chemistry
, vol.17
, Issue.14
, pp. 1653-1666
-
-
Grant, J.A.1
Gallardo, M.A.2
Pickup, B.T.3
-
22
-
-
77951986384
-
Conformer generation with OMEGA: Algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database
-
10.1021/ci100031x 20235588
-
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database. Hawkins PCD, Skillman AG, Warren GL, Ellingson BA, Stahl MT, J Chem Inf Model 2010 50 572 584 10.1021/ci100031x 20235588
-
(2010)
J Chem Inf Model
, vol.50
, pp. 572-584
-
-
Hawkins, P.C.D.1
Skillman, A.G.2
Warren, G.L.3
Ellingson, B.A.4
Stahl, M.T.5
-
23
-
-
0001642977
-
Conformational freedom in 3-D databases. 1. Techniques
-
10.1021/ci00067a016
-
Conformational freedom in 3-D databases. 1. Techniques. Murrall NW, Davies EK, J Chem Inf Comput Sci 1990 30 312 316 10.1021/ci00067a016
-
(1990)
J Chem Inf Comput Sci
, vol.30
, pp. 312-316
-
-
Murrall, N.W.1
Davies, E.K.2
-
24
-
-
0028337945
-
Flexible 3D searching: The directed tweak technique
-
10.1021/ci00017a025
-
Flexible 3D searching: the directed tweak technique. Hurst T, J Chem Inf Comput Sci 1994 34 190 196 10.1021/ci00017a025
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 190-196
-
-
Hurst, T.1
-
25
-
-
0028522365
-
A fast and efficient method to generate biologically relevant conformations
-
10.1007/BF00123667 7876902
-
A fast and efficient method to generate biologically relevant conformations. Klebe G, Mietzner T, J Comput Aided Mol Des 1994 8 583 606 10.1007/BF00123667 7876902
-
(1994)
J Comput Aided Mol des
, vol.8
, pp. 583-606
-
-
Klebe, G.1
Mietzner, T.2
-
26
-
-
33750434190
-
Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors
-
DOI 10.1021/ci050075s
-
Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors. Renner S, Schwab CH, Gasteiger J, Schneider G, J Chem Inf Model 2006 46 2324 2332 10.1021/ci050075s 17125176 (Pubitemid 46008107)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.6
, pp. 2324-2332
-
-
Renner, S.1
Schwab, C.H.2
Gasteiger, J.3
Schneider, G.4
-
27
-
-
0028550028
-
Chemical function queries for 3D database search
-
10.1021/ci00022a012
-
Chemical function queries for 3D database search. Greene J, Kahn S, Savoj H, Sprague P, Teig S, J Chem Inf Comput Sci 1994 34 1297 1308 10.1021/ci00022a012
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 1297-1308
-
-
Greene, J.1
Kahn, S.2
Savoj, H.3
Sprague, P.4
Teig, S.5
-
28
-
-
33746921247
-
Comparative performance assessment of the conformational model generators omega and catalyst: A large-scale survey on the retrieval of protein-bound ligand conformations
-
DOI 10.1021/ci060084g
-
Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations. Kirchmair J, Wolber G, Laggner C, Langer T, J Chem Inf Model 2006 46 1848 1861 10.1021/ci060084g 16859316 (Pubitemid 44185709)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.4
, pp. 1848-1861
-
-
Kirchmair, J.1
Wolber, G.2
Laggner, C.3
Langer, T.4
-
29
-
-
34547653846
-
Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space
-
DOI 10.1021/ci7000956
-
Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space. Borodina YV, Bolton E, Fontaine F, Bryant SH, J Chem Inf Model 2007 47 1428 1437 10.1021/ci7000956 17569521 (Pubitemid 47210046)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.4
, pp. 1428-1437
-
-
Borodina, Y.V.1
Bolton, E.2
Fontaine, F.3
Bryant, S.H.4
-
30
-
-
33845786627
-
MIMUMBA revisited: Torsion angle rules for conformer generation derived from X-ray structures
-
DOI 10.1021/ci060042s
-
MIMUMBA revisited: Torsion angle rules for conformer generation derived from X-ray structures. Sadowski J, Bostrom J, J Chem Inf Model 2006 46 2305 2309 10.1021/ci060042s 17125173 (Pubitemid 46008104)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.6
, pp. 2305-2309
-
-
Sadowski, J.1
Bostrom, J.2
-
31
-
-
0035555863
-
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
-
DOI 10.1023/A:1015930826903
-
Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools. Bostrom J, J Comput Aided Mol Des 2001 15 1137 1152 10.1023/A:1015930826903 12160095 (Pubitemid 34778180)
-
(2001)
Journal of Computer-Aided Molecular Design
, vol.15
, Issue.12
, pp. 1137-1152
-
-
Bostrom, J.1
-
32
-
-
37249016887
-
Fast and efficient in silico 3D screening: Toward maximum computational efficiency of pharmacophore-based and shape-based approaches
-
DOI 10.1021/ci700024q
-
Fast and efficient in silico 3D screening: Toward maximum computational efficiency of pharmacophore-based and shape-based approaches. Kirchmair J, Ristic S, Eder K, Markt P, Wolber G, Laggner C, Langer T, J Chem Inf Model 2007 47 2182 2196 10.1021/ci700024q 17929799 (Pubitemid 350275084)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.6
, pp. 2182-2196
-
-
Kirchmair, J.1
Ristic, S.2
Eder, K.3
Markt, P.4
Wolber, G.5
Laggner, C.6
Langer, T.7
-
33
-
-
58149109284
-
Parameterization and conformational sampling effects in pharmacophore multiplet searching
-
10.1021/ci800234q 19053520
-
Parameterization and conformational sampling effects in pharmacophore multiplet searching. Fox PC, Wolohan PRN, Abrahamian E, Clark RD, J Chem Inf Model 2008 48 2326 2334 10.1021/ci800234q 19053520
-
(2008)
J Chem Inf Model
, vol.48
, pp. 2326-2334
-
-
Fox, P.C.1
Wolohan, P.R.N.2
Abrahamian, E.3
Clark, R.D.4
-
34
-
-
0034934377
-
Pharmacophore modeling and three-dimensional database searching for drug design using catalyst
-
Pharmacophore modeling and three-dimensional database searching for drug design using catalyst. Kurogi Y, Guner OF, Curr Med Chem 2001 8 1035 1055 10.2174/0929867013372481 11472240 (Pubitemid 32633658)
-
(2001)
Current Medicinal Chemistry
, vol.8
, Issue.9
, pp. 1035-1055
-
-
Kurogi, Y.1
Guner, O.F.2
-
35
-
-
5644236834
-
Pharmacophore modeling and three dimensional database searching for drug design using catalyst: Recent advances
-
Pharmacophore modeling and three dimensional database searching for drug design using catalyst: recent advances. Guner O, Clement O, Kurogi Y, Curr Med Chem 2004 11 2991 3005 10.2174/0929867043364036 15544485 (Pubitemid 39369268)
-
(2004)
Current Medicinal Chemistry
, vol.11
, Issue.22
, pp. 2991-3005
-
-
Guner, O.1
Clement, O.2
Kurogi, Y.3
-
37
-
-
0036249270
-
Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings
-
Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings. Holliday JD, Hu CY, Willett P, Combinatorial Chemistry & High Throughput Screening 2002 5 155 166 23255203 (Pubitemid 34475167)
-
(2002)
Combinatorial Chemistry and High Throughput Screening
, vol.5
, Issue.2
, pp. 155-166
-
-
Holliday, J.D.1
Hu, C.-Y.2
Willett, P.3
-
38
-
-
0037835585
-
Analysis and display of the size dependence of chemical similarity coefficients
-
10.1021/ci034001x 12767139
-
Analysis and display of the size dependence of chemical similarity coefficients. Holliday JD, Salim N, Whittle M, Willett P, J Chem Inf Comput Sci 2003 43 819 828 10.1021/ci034001x 12767139
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 819-828
-
-
Holliday, J.D.1
Salim, N.2
Whittle, M.3
Willett, P.4
-
39
-
-
0037361941
-
Combination of fingerprint-based similarity coefficients using data fusion
-
10.1021/ci025596j 12653506
-
Combination of fingerprint-based similarity coefficients using data fusion. Salim N, Holliday J, Willett P, J Chem Inf Comput Sci 2003 43 435 442 10.1021/ci025596j 12653506
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 435-442
-
-
Salim, N.1
Holliday, J.2
Willett, P.3
-
40
-
-
0036827080
-
Performance of similarity measures in 2D fragment-based similarity searching: Comparison of structural descriptors and similarity coefficients
-
DOI 10.1021/ci025531g
-
Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients. Chen X, Reynolds CH, J Chem Inf Comput Sci 2002 42 1407 1414 10.1021/ci025531g 12444738 (Pubitemid 35468329)
-
(2002)
Journal of Chemical Information and Computer Sciences
, vol.42
, Issue.6
, pp. 1407-1414
-
-
Chen, X.1
Reynolds, C.H.2
-
41
-
-
11144222535
-
'Lead hopping'. Validation of topomer similarity as a superior predictor of similar biological activities
-
DOI 10.1021/jm049501b
-
"Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities. Cramer RD, Jilek RJ, Guessregen S, Clark SJ, Wendt B, Clark RD, J Med Chem 2004 47 6777 6791 10.1021/jm049501b 15615527 (Pubitemid 40053766)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.27
, pp. 6777-6791
-
-
Cramer, R.D.1
Jilek, R.J.2
Guessregen, S.3
Clark, S.J.4
Wendt, B.5
Clark, R.D.6
-
42
-
-
0035950118
-
Measuring molecular similarity and diversity: Total pharmacophore diversity
-
DOI 10.1021/jm010036h
-
Measuring molecular similarity and diversity: total pharmacophore diversity. Makara GM, J Med Chem 2001 44 3563 3571 10.1021/jm010036h 11606120 (Pubitemid 33026663)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.22
, pp. 3563-3571
-
-
Makara, G.M.1
-
43
-
-
20844436604
-
Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments
-
10.1007/s10822-004-4067-1 15729852
-
Measuring CAMD technique performance: a virtual screening case study in the design of validation experiments. Good AC, Hermsmeier MA, Hindle SA, J Comput Aided Mol Des 2004 18 529 536 10.1007/s10822-004-4067-1 15729852
-
(2004)
J Comput Aided Mol des
, vol.18
, pp. 529-536
-
-
Good, A.C.1
Hermsmeier, M.A.2
Hindle, S.A.3
-
44
-
-
9744222830
-
A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes
-
DOI 10.1021/jm049654z
-
A 3D similarity method for scaffold hopping from the known drugs or natural ligands to new chemotypes. Jenkins JL, Glick M, Davies JW, J Med Chem 2004 47 6144 6159 10.1021/jm049654z 15566286 (Pubitemid 39587240)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.25
, pp. 6144-6159
-
-
Jenkins, J.L.1
Glick, M.2
Davies, J.W.3
-
46
-
-
0034127485
-
Structural insights into substrate binding by the molecular chaperone DnaK
-
DOI 10.1038/74062
-
Structural insights into substrate binding by the molecular chaperone DnaK. Pellecchia M, Montgomery DL, Stevens SY, Vander Kooi CW, Feng HP, Gierasch LM, Zuiderweg ERP, Nat Struct Biol 2000 7 298 303 10.1038/74062 10742174 (Pubitemid 30194453)
-
(2000)
Nature Structural Biology
, vol.7
, Issue.4
, pp. 298-303
-
-
Pellecchia, M.1
Montgomery, D.L.2
Stevens, S.Y.3
Vander Kooi, C.W.4
Feng, H.-P.5
Gierasch, L.M.6
Zuiderweg, E.R.P.7
-
47
-
-
33646127577
-
Molecular chaperones and protein quality control
-
10.1016/j.cell.2006.04.014 16678092
-
Molecular chaperones and protein quality control. Bukau B, Weissman J, Horwich A, Cell 2006 125 443 451 10.1016/j.cell.2006.04.014 16678092
-
(2006)
Cell
, vol.125
, pp. 443-451
-
-
Bukau, B.1
Weissman, J.2
Horwich, A.3
-
49
-
-
15644379365
-
Dihydropyrancarboxamides related to zanamivir: A new series of inhibitors of influenza virus sialidases. 1. Discovery, synthesis, biological activity, and structure-activity relationships of 4-guanidino- and 4-amino- 4H-pyran-6-carboxamides
-
DOI 10.1021/jm970374b
-
Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 1. Discovery, synthesis, biological activity, and structure-activity relationships of 4-guanidino- and 4-amino-4H-pyran-6- carboxamides. Smith PW, Sollis SL, Howes PD, Cherry PC, Starkey ID, Cobley KN, Weston H, Scicinski J, Merritt A, Whittington A, et al. J Med Chem 1998 41 787 797 10.1021/jm970374b 9526555 (Pubitemid 28146236)
-
(1998)
Journal of Medicinal Chemistry
, vol.41
, Issue.6
, pp. 787-797
-
-
Smith, P.W.1
Sollis, S.L.2
Howes, P.D.3
Cherry, P.C.4
Starkey, I.D.5
Cobley, K.N.6
Weston, H.7
Scicinski, J.8
Merritt, A.9
Whittington, A.10
Wyatt, P.11
Taylor, N.12
Green, D.13
Bethell, R.14
Madar, S.15
Fenton, R.J.16
Morley, P.J.17
Pateman, T.18
Beresford, A.19
-
50
-
-
0035818923
-
Systematic structure-based design and stereoselective synthesis of novel multisubstituted cyclopentane derivatives with potent antiinfluenza activity
-
DOI 10.1021/jm010277p
-
Systematic structure-based design and stereoselective synthesis of novel multisubstituted cyclopentane derivatives with potent antiinfluenza activity. Chand P, Kotian PL, Dehghani A, El-Kattan Y, Lin TH, Hutchison TL, Babu YS, Bantia S, Elliott AJ, Montgomery JA, J Med Chem 2001 44 4379 4392 10.1021/jm010277p 11728184 (Pubitemid 33131663)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.25
, pp. 4379-4392
-
-
Chand, P.1
Kotian, P.L.2
Dehghani, A.3
El-Kattan, Y.4
Lin, T.-H.5
Hutchison, T.L.6
Babu, Y.S.7
Bantia, S.8
Elliott, A.J.9
Montgomery, J.A.10
-
52
-
-
5444258174
-
Comparison of 2D similarity and 3D superposition. application to searching a conformational drug database
-
10.1021/ci049920h 15446841
-
Comparison of 2D similarity and 3D superposition. application to searching a conformational drug database. Thimm M, Goede A, Hougardy S, Preissner R, J Chem Inf Comput Sci 2004 44 1816 1822 10.1021/ci049920h 15446841
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1816-1822
-
-
Thimm, M.1
Goede, A.2
Hougardy, S.3
Preissner, R.4
-
53
-
-
61949166066
-
How similar are similarity searching methods? a principal component analysis of molecular descriptor space
-
10.1021/ci800249s 19123924
-
How similar are similarity searching methods? a principal component analysis of molecular descriptor space. Bender A, Jenkins JL, Scheiber J, Sukuru SCK, Glick M, Davies JW, J Chem Inf Model 2009 49 108 119 10.1021/ci800249s 19123924
-
(2009)
J Chem Inf Model
, vol.49
, pp. 108-119
-
-
Bender, A.1
Jenkins, J.L.2
Scheiber, J.3
Sukuru, S.C.K.4
Glick, M.5
Davies, J.W.6
-
54
-
-
0842325913
-
Ligand-Based Structural Hypotheses for Virtual Screening
-
DOI 10.1021/jm030520f
-
Ligand-based structural hypotheses for virtual screening. Jain AN, J Med Chem 2004 47 947 961 10.1021/jm030520f 14761196 (Pubitemid 38176797)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.4
, pp. 947-961
-
-
Jain, A.N.1
-
55
-
-
33646249968
-
New methods for ligand-based virtual screening: Use of data fusion and machine learning to enhance the effectiveness of similarity searching
-
10.1021/ci050348j 16562973
-
New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching. Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, Schuffenhauer A, J Chem Inf Model 2006 46 462 470 10.1021/ci050348j 16562973
-
(2006)
J Chem Inf Model
, vol.46
, pp. 462-470
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
Acklin, P.4
Azzaoui, K.5
Jacoby, E.6
Schuffenhauer, A.7
-
56
-
-
84872089944
-
PubChem3D: Conformer ensemble accuracy
-
submitted for publication
-
PubChem3D: conformer ensemble accuracy. Kim S, Bolton EE, Bryant SH, J Cheminform 2012 submitted for publication
-
(2012)
J Cheminform
-
-
Kim, S.1
Bolton, E.E.2
Bryant, S.H.3
-
57
-
-
44949173950
-
Assessment of scaffold hopping efficiency by use of molecular interaction fingerprints
-
DOI 10.1021/jm8001058
-
Assessment of scaffold hopping efficiency by use of molecular interaction fingerprints. Venhorst J, Nunez S, Terpstra JW, Kruse CG, J Med Chem 2008 51 3222 3229 10.1021/jm8001058 18447336 (Pubitemid 351821881)
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, Issue.11
, pp. 3222-3229
-
-
Venhorst, J.1
Nunez, S.2
Terpstra, J.W.3
Kruse, C.G.4
|