-
1
-
-
46149085878
-
The future of high-throughput screening
-
Mayr, L. M., and Fuerst, P. (2008) The future of high-throughput screening. J Biomol Screen 13, 443–448.
-
(2008)
J Biomol Screen
, vol.13
, pp. 443-448
-
-
Mayr, L. M.1
Fuerst, P.2
-
2
-
-
33645887230
-
Critical review of the role of HTS in drug discovery
-
Macarron, R. (2006) Critical review of the role of HTS in drug discovery. Drug Discov Today 11, 277–279.
-
(2006)
Drug Discov Today
, vol.11
, pp. 277-279
-
-
Macarron, R.1
-
3
-
-
34548295338
-
Origin and evolution of high throughput screening
-
Pereira, D. A., and Williams, J. A. (2007) Origin and evolution of high throughput screening. Br J Pharmacol 152, 53–61.
-
(2007)
Br J Pharmacol
, vol.152
, pp. 53-61
-
-
Pereira, D. A.1
Williams, J. A.2
-
4
-
-
27144476168
-
Statistical evaluation of a self-deconvoluting matrix strategy for high-throughput screening of the CXCR3 receptor
-
Ferrand, S., Schmid, A., Engeloch, C., and Glickman, J. F. (2005) Statistical evaluation of a self-deconvoluting matrix strategy for high-throughput screening of the CXCR3 receptor. Assay Drug Dev Technol 3, 413–424.
-
(2005)
Assay Drug Dev Technol
, vol.3
, pp. 413-424
-
-
Ferrand, S.1
Schmid, A.2
Engeloch, C.3
Glickman, J. F.4
-
5
-
-
34249986315
-
Chemogenomics approaches to novel target discovery
-
Gaither, L. A. (2007) Chemogenomics approaches to novel target discovery. Expert Rev Proteomics 4, 411–419.
-
(2007)
Expert Rev Proteomics
, vol.4
, pp. 411-419
-
-
Gaither, L. A.1
-
6
-
-
0038270775
-
Chemogenomics knowledge-based strategies in drug discovery
-
Jacoby, E., Schuffenhauer, A., and Floersheim, P. (2003) Chemogenomics knowledge-based strategies in drug discovery. Drug News Perspect 16, 93–102.
-
(2003)
Drug News Perspect
, vol.16
, pp. 93-102
-
-
Jacoby, E.1
Schuffenhauer, A.2
Floersheim, P.3
-
7
-
-
65349123354
-
A genome-scale RNAi screen for Oct4 modulators defines a role of the Paf1 complex for embryonic stem cell identity
-
Ding, L., Paszkowski-Rogacz, M., Nitzsche, A., Slabicki, M. M., Heninger, A. K., de Vries, I., Kittler, R., Junqueira, M., Shevchenko, A., Schulz, H., Hubner, N., Doss, M. X., Sachinidis, A., Hescheler, J., Iacone, R., Anastassiadis, K., Stewart, A. F., Pisabarro, M. T., Caldarelli, A., Poser, I., Theis, M., and Buchholz, F. (2009) A genome-scale RNAi screen for Oct4 modulators defines a role of the Paf1 complex for embryonic stem cell identity. Cell Stem Cell 4, 403–415.
-
(2009)
Cell Stem Cell
, vol.4
, pp. 403-415
-
-
Ding, L.1
Paszkowski-Rogacz, M.2
Nitzsche, A.3
Slabicki, M. M.4
Heninger, A. K.5
de Vries, I.6
Kittler, R.7
Junqueira, M.8
Shevchenko, A.9
Schulz, H.10
Hubner, N.11
Doss, M. X.12
Sachinidis, A.13
Hescheler, J.14
Iacone, R.15
Anastassiadis, K.16
Stewart, A. F.17
Pisabarro, M. T.18
Caldarelli, A.19
Poser, I.20
Theis, M.21
Buchholz, F.22
more..
-
8
-
-
34447538141
-
High-throughput screening assays for the identification of chemical probes
-
Inglese, J., Johnson, R. L., Simeonov, A., Xia, M., Zheng, W., Austin, C. P., and Auld, D. S. (2007) High-throughput screening assays for the identification of chemical probes. Nat Chem Biol 3, 466–479.
-
(2007)
Nat Chem Biol
, vol.3
, pp. 466-479
-
-
Inglese, J.1
Johnson, R. L.2
Simeonov, A.3
Xia, M.4
Zheng, W.5
Austin, C. P.6
Auld, D. S.7
-
9
-
-
67650308267
-
A crowdsourcing evaluation of the NIH chemical probes
-
Oprea, T. I., Bologa, C. G., Boyer, S., Curpan, R. F., Glen, R. C., Hopkins, A. L., Lipinski, C. A., Marshall, G. R., Martin, Y. C., Ostopovici-Halip, L., Rishton, G., Ursu, O., Vaz, R. J., Waller, C., Waldmann, H., and Sklar, L. A. (2009) A crowdsourcing evaluation of the NIH chemical probes. Nat Chem Biol 5, 441–447.
-
(2009)
Nat Chem Biol
, vol.5
, pp. 441-447
-
-
Oprea, T. I.1
Bologa, C. G.2
Boyer, S.3
Curpan, R. F.4
Glen, R. C.5
Hopkins, A. L.6
Lipinski, C. A.7
Marshall, G. R.8
Martin, Y. C.9
Ostopovici-Halip, L.10
Rishton, G.11
Ursu, O.12
Vaz, R. J.13
Waller, C.14
Waldmann, H.15
Sklar, L. A.16
-
10
-
-
20444409179
-
Protein structure similarity clustering (PSSC) and natural product structure as inspiration sources for drug development and chemical genomics
-
Dekker, F. J., Koch, M. A., and Waldmann, H. (2005) Protein structure similarity clustering (PSSC) and natural product structure as inspiration sources for drug development and chemical genomics. Curr Opin Chem Biol 9, 232–239.
-
(2005)
Curr Opin Chem Biol
, vol.9
, pp. 232-239
-
-
Dekker, F. J.1
Koch, M. A.2
Waldmann, H.3
-
11
-
-
0034678033
-
Target-oriented and diversity-oriented organic synthesis in drug discovery
-
Schreiber, S. L. (2000) Target-oriented and diversity-oriented organic synthesis in drug discovery. Science 287, 1964–1969.
-
(2000)
Science
, vol.287
, pp. 1964-1969
-
-
Schreiber, S. L.1
-
12
-
-
33744539143
-
Chemical database preparation for compound acquisition or virtual screening
-
Bologa, C. G., Olah, M. M., and Oprea, T. I. (2006) Chemical database preparation for compound acquisition or virtual screening. Methods Mol Biol 316, 375–388.
-
(2006)
Methods Mol Biol
, vol.316
, pp. 375-388
-
-
Bologa, C. G.1
Olah, M. M.2
Oprea, T. I.3
-
13
-
-
21444448621
-
Strategies for compound selection
-
Olah, M. M., Bologa, C. G., and Oprea, T. I. (2004) Strategies for compound selection. Curr Drug Discov Technol 1, 211–220.
-
(2004)
Curr Drug Discov Technol
, vol.1
, pp. 211-220
-
-
Olah, M. M.1
Bologa, C. G.2
Oprea, T. I.3
-
14
-
-
9344242435
-
Molecular diversity management strategies for building and enhancement of diverse and focused lead discovery compound screening collections
-
Schuffenhauer, A., Popov, M., Schopfer, U., Acklin, P., Stanek, J., and Jacoby, E. (2004) Molecular diversity management strategies for building and enhancement of diverse and focused lead discovery compound screening collections. Comb Chem High Throughput Screen 7, 771–781.
-
(2004)
Comb Chem High Throughput Screen
, vol.7
, pp. 771-781
-
-
Schuffenhauer, A.1
Popov, M.2
Schopfer, U.3
Acklin, P.4
Stanek, J.5
Jacoby, E.6
-
15
-
-
34547697192
-
Understanding false positives in reporter gene assays: in silico chemogenomics approaches to prioritize cell-based HTS data
-
Crisman, T. J., Parker, C. N., Jenkins, J. L., Scheiber, J., Thoma, M., Kang, Z. B., Kim, R., Bender, A., Nettles, J. H., Davies, J. W., and Glick, M. (2007) Understanding false positives in reporter gene assays: in silico chemogenomics approaches to prioritize cell-based HTS data. J Chem Inf Model 47, 1319–1327.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 1319-1327
-
-
Crisman, T. J.1
Parker, C. N.2
Jenkins, J. L.3
Scheiber, J.4
Thoma, M.5
Kang, Z. B.6
Kim, R.7
Bender, A.8
Nettles, J. H.9
Davies, J. W.10
Glick, M.11
-
16
-
-
0141792701
-
A specific mechanism of nonspecific inhibition
-
McGovern, S. L., Helfand, B. T., Feng, B., and Shoichet, B. K. (2003) A specific mechanism of nonspecific inhibition. J Med Chem 46, 4265–4272.
-
(2003)
J Med Chem
, vol.46
, pp. 4265-4272
-
-
McGovern, S. L.1
Helfand, B. T.2
Feng, B.3
Shoichet, B. K.4
-
17
-
-
0141923641
-
Identification and prediction of promiscuous aggregating inhibitors among known drugs
-
Seidler, J., McGovern, S. L., Doman, T. N., and Shoichet, B. K. (2003) Identification and prediction of promiscuous aggregating inhibitors among known drugs. J Med Chem 46, 4477–4486.
-
(2003)
J Med Chem
, vol.46
, pp. 4477-4486
-
-
Seidler, J.1
McGovern, S. L.2
Doman, T. N.3
Shoichet, B. K.4
-
18
-
-
8444225024
-
NIH molecular libraries initiative
-
Austin, C. P., Brady, L. S., Insel, T. R., and Collins, F. S. (2004) NIH molecular libraries initiative. Science 306, 1138–1139.
-
(2004)
Science
, vol.306
, pp. 1138-1139
-
-
Austin, C. P.1
Brady, L. S.2
Insel, T. R.3
Collins, F. S.4
-
19
-
-
49949152023
-
Dissimilarity-based approaches to compound acquisition
-
Lajiness, M., and Watson, I. (2008) Dissimilarity-based approaches to compound acquisition. Curr Opin Chem Biol 12, 366–371.
-
(2008)
Curr Opin Chem Biol
, vol.12
, pp. 366-371
-
-
Lajiness, M.1
Watson, I.2
-
20
-
-
0035349270
-
Diverse viewpoints on computational aspects of molecular diversity
-
Martin, Y. C. (2001) Diverse viewpoints on computational aspects of molecular diversity. J Comb Chem 3, 231–250.
-
(2001)
J Comb Chem
, vol.3
, pp. 231-250
-
-
Martin, Y. C.1
-
22
-
-
0033779243
-
Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening
-
Xue L. (2000) Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb Chem High Throughput Screen 3, 363–372.
-
(2000)
Comb Chem High Throughput Screen
, vol.3
, pp. 363-372
-
-
Xue, L.1
-
23
-
-
0036567271
-
Uniform coverage designs for molecule selection
-
Lam, R. L. H., Welch, W. J., and Young, S. S. (2002) Uniform coverage designs for molecule selection. Technometrics 44, 99–109.
-
(2002)
Technometrics
, vol.44
, pp. 99-109
-
-
Lam, R. L. H.1
Welch, W. J.2
Young, S. S.3
-
24
-
-
47049121577
-
How large does a compound screening collection need to be?
-
Lipkin, M. J., Stevens, A. P., Livingstone, D. J., and Harris, C. J. (2008) How large does a compound screening collection need to be? Comb Chem High Throughput Screen 11, 482–493.
-
(2008)
Comb Chem High Throughput Screen
, vol.11
, pp. 482-493
-
-
Lipkin, M. J.1
Stevens, A. P.2
Livingstone, D. J.3
Harris, C. J.4
-
25
-
-
65249096124
-
Chemotypic coverage: a new basis for constructing screening sublibraries
-
Johnson, M., Shanmugasundaram, V., Bundy, G., Chapman, D., and Kilkuskie, R. (2009) Chemotypic coverage: a new basis for constructing screening sublibraries. J Chem Inf Model 49, 531–542.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 531-542
-
-
Johnson, M.1
Shanmugasundaram, V.2
Bundy, G.3
Chapman, D.4
Kilkuskie, R.5
-
26
-
-
34547236043
-
Survey of the diversity space coverage of reported combinatorial libraries
-
Fitzgerald, S. H., Sabat, M., and Geysen, H. M. (2007) Survey of the diversity space coverage of reported combinatorial libraries. J Comb Chem 9, 724–734.
-
(2007)
J Comb Chem
, vol.9
, pp. 724-734
-
-
Fitzgerald, S. H.1
Sabat, M.2
Geysen, H. M.3
-
27
-
-
33646242741
-
Assessing the scaffold diversity of screening libraries
-
Krier, M., Bret, G., and Rognan, D. (2006) Assessing the scaffold diversity of screening libraries. J Chem Inf Model 46, 512–524.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 512-524
-
-
Krier, M.1
Bret, G.2
Rognan, D.3
-
28
-
-
33645738456
-
Application and utilization of chemoinformatics tools in lead generation and optimization
-
Fotouhi, N., Gillespie, P., Goodnow, R. A., So, S. S., Han, Y., and Babiss, L. E. (2006) Application and utilization of chemoinformatics tools in lead generation and optimization. Comb Chem High Throughput Screen 9, 95–102.
-
(2006)
Comb Chem High Throughput Screen
, vol.9
, pp. 95-102
-
-
Fotouhi, N.1
Gillespie, P.2
Goodnow, R. A.3
So, S. S.4
Han, Y.5
Babiss, L. E.6
-
29
-
-
44949159773
-
Structure-directed combinatorial library design
-
Zhou, J. Z. (2008) Structure-directed combinatorial library design. Curr Opin Chem Biol 12, 379–385.
-
(2008)
Curr Opin Chem Biol
, vol.12
, pp. 379-385
-
-
Zhou, J. Z.1
-
30
-
-
0030756360
-
Reactive compounds and in vitro false positives in HTS
-
Rishton, G. M. (1997) Reactive compounds and in vitro false positives in HTS. Drug Discov Today 2, 382–384.
-
(1997)
Drug Discov Today
, vol.2
, pp. 382-384
-
-
Rishton, G. M.1
-
31
-
-
33749623901
-
Leadlikeness and structural diversity of synthetic screening libraries
-
Verheij, H. J. (2006) Leadlikeness and structural diversity of synthetic screening libraries. Mol Divers 10, 377–388.
-
(2006)
Mol Divers
, vol.10
, pp. 377-388
-
-
Verheij, H. J.1
-
32
-
-
41549115075
-
Assessing drug-likeness – what are we missing?
-
Vistoli, G., Pedretti, A., and Testa, B. (2008) Assessing drug-likeness – what are we missing? Drug Discov Today 13, 285–294.
-
(2008)
Drug Discov Today
, vol.13
, pp. 285-294
-
-
Vistoli, G.1
Pedretti, A.2
Testa, B.3
-
33
-
-
1842759750
-
Data shaving: a focused screening approach
-
Schreyer, S. K., Parker, C. N., and Maggiora, G. M. (2004) Data shaving: a focused screening approach. J Chem Inf Comput Sci 44, 470–479.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 470-479
-
-
Schreyer, S. K.1
Parker, C. N.2
Maggiora, G. M.3
-
34
-
-
39449121965
-
Natural product-likeness score and its application for prioritization of compound libraries
-
Ertl, P., Roggo, S., and Schuffenhauer, A. (2008) Natural product-likeness score and its application for prioritization of compound libraries. J Chem Inf Model 48, 68–74.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 68-74
-
-
Ertl, P.1
Roggo, S.2
Schuffenhauer, A.3
-
35
-
-
52649134945
-
Scaffold diversity of natural products: inspiration for combinatorial library design
-
Grabowski, K., Baringhaus, K. H., and Schneider, G. (2008) Scaffold diversity of natural products: inspiration for combinatorial library design. Nat Prod Rep 25, 892–904.
-
(2008)
Nat Prod Rep
, vol.25
, pp. 892-904
-
-
Grabowski, K.1
Baringhaus, K. H.2
Schneider, G.3
-
36
-
-
42449139634
-
Biology-inspired synthesis of compound libraries
-
Kaiser, M., Wetzel, S., Kumar, K., and Waldmann, H. (2008) Biology-inspired synthesis of compound libraries. Cell Mol Life Sci 65, 1186–1201.
-
(2008)
Cell Mol Life Sci
, vol.65
, pp. 1186-1201
-
-
Kaiser, M.1
Wetzel, S.2
Kumar, K.3
Waldmann, H.4
-
37
-
-
58149128997
-
‘Metabolite-likeness’ as a criterion in the design and selection of pharmaceutical drug libraries
-
Dobson, P. D., Patel, Y., and Kell, D. B. (2009) ‘Metabolite-likeness’ as a criterion in the design and selection of pharmaceutical drug libraries. Drug Discov Today 14, 31–40.
-
(2009)
Drug Discov Today
, vol.14
, pp. 31-40
-
-
Dobson, P. D.1
Patel, Y.2
Kell, D. B.3
-
38
-
-
33746932104
-
R-NN curves: an intuitive approach to outlier detection using a distance based method
-
Guha, R., Dutta, D., Jurs, P. C., and Chen, T. (2006) R-NN curves: an intuitive approach to outlier detection using a distance based method. J Chem Inf Model 46, 1713–1722.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 1713-1722
-
-
Guha, R.1
Dutta, D.2
Jurs, P. C.3
Chen, T.4
-
39
-
-
66149148225
-
Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository
-
Singh, N., Guha, R., Giulianotti, M. A., Pinilla, C., Houghten, R. A., and Medina-Franco, J. L. (2009) Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository. J Chem Inf Model 49, 1010–1024.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1010-1024
-
-
Singh, N.1
Guha, R.2
Giulianotti, M. A.3
Pinilla, C.4
Houghten, R. A.5
Medina-Franco, J. L.6
-
40
-
-
62949210744
-
Small molecules efficiently direct endodermal differentiation of mouse and human embryonic stem cells
-
Borowiak, M., Maehr, R., Chen, S., Chen, A. E., Tang, W., Fox, J. L., Schreiber, S. L., and Melton, D. A. (2009) Small molecules efficiently direct endodermal differentiation of mouse and human embryonic stem cells. Cell Stem Cell 4, 348–358.
-
(2009)
Cell Stem Cell
, vol.4
, pp. 348-358
-
-
Borowiak, M.1
Maehr, R.2
Chen, S.3
Chen, A. E.4
Tang, W.5
Fox, J. L.6
Schreiber, S. L.7
Melton, D. A.8
-
41
-
-
67049158201
-
Reprogramming of murine fibroblasts to induced pluripotent stem cells with chemical complementation of Klf4
-
Lyssiotis, C. A., Foreman, R. K., Staerk, J., Garcia, M., Mathur, D., Markoulaki, S., Hanna, J., Lairson, L. L., Charette, B. D., Bouchez, L. C., Bollong, M., Kunick, C., Brinker, A., Cho, C. Y., Schultz, P. G., and Jaenisch, R. (2009) Reprogramming of murine fibroblasts to induced pluripotent stem cells with chemical complementation of Klf4. Proc Natl Acad Sci USA 106, 8912–8917.
-
(2009)
Proc Natl Acad Sci USA
, vol.106
, pp. 8912-8917
-
-
Lyssiotis, C. A.1
Foreman, R. K.2
Staerk, J.3
Garcia, M.4
Mathur, D.5
Markoulaki, S.6
Hanna, J.7
Lairson, L. L.8
Charette, B. D.9
Bouchez, L. C.10
Bollong, M.11
Kunick, C.12
Brinker, A.13
Cho, C. Y.14
Schultz, P. G.15
Jaenisch, R.16
-
42
-
-
61649114657
-
Kinase-targeted libraries: the design and synthesis of novel, potent, and selective kinase inhibitors
-
Akritopoulou-Zanze, I., and Hajduk, P. J. (2009) Kinase-targeted libraries: the design and synthesis of novel, potent, and selective kinase inhibitors. Drug Discov Today 14, 291–297.
-
(2009)
Drug Discov Today
, vol.14
, pp. 291-297
-
-
Akritopoulou-Zanze, I.1
Hajduk, P. J.2
-
43
-
-
49649088197
-
GPCR targeted library design: novel dopamine D3 receptor ligands
-
Bocker, A., Sasse, B. C., Nietert, M., Stark, H., and Schneider, G. (2007) GPCR targeted library design: novel dopamine D3 receptor ligands. ChemMedChem 2, 1000–1005.
-
(2007)
ChemMedChem
, vol.2
, pp. 1000-1005
-
-
Bocker, A.1
Sasse, B. C.2
Nietert, M.3
Stark, H.4
Schneider, G.5
-
44
-
-
58149114911
-
Kinase-targeted library design through the application of the PharmPrint methodology
-
Deanda, F., Stewart, E. L., Reno, M. J., and Drewry, D. H. (2008) Kinase-targeted library design through the application of the PharmPrint methodology. J Chem Inf Model 48, 2395–2403.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 2395-2403
-
-
Deanda, F.1
Stewart, E. L.2
Reno, M. J.3
Drewry, D. H.4
-
45
-
-
4243133144
-
Privileged structure-based combinatorial libraries targeting G protein-coupled receptors
-
Guo, T., and Hobbs, D. W. (2003) Privileged structure-based combinatorial libraries targeting G protein-coupled receptors. Assay Drug Dev Technol 1, 579–592.
-
(2003)
Assay Drug Dev Technol
, vol.1
, pp. 579-592
-
-
Guo, T.1
Hobbs, D. W.2
-
46
-
-
33644646963
-
Classification and comparison of ligand-binding sites derived from grid-mapped knowledge-based potentials
-
Hoppe, C., Steinbeck, C., and Wohlfahrt, G. (2006) Classification and comparison of ligand-binding sites derived from grid-mapped knowledge-based potentials. J Mol Graph Model 24, 328–340.
-
(2006)
J Mol Graph Model
, vol.24
, pp. 328-340
-
-
Hoppe, C.1
Steinbeck, C.2
Wohlfahrt, G.3
-
47
-
-
33845777604
-
Ligand-based approach to in silico pharmacology: nuclear receptor profiling
-
Mestres, J., Martin-Couce, L., Gregori-Puigjane, E., Cases, M., and Boyer, S. (2006) Ligand-based approach to in silico pharmacology: nuclear receptor profiling. J Chem Inf Model 46, 2725–2736.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2725-2736
-
-
Mestres, J.1
Martin-Couce, L.2
Gregori-Puigjane, E.3
Cases, M.4
Boyer, S.5
-
48
-
-
19044394524
-
Design and synthesis of protein superfamily-targeted chemical libraries for lead identification and optimization
-
Shuttleworth, S. J., Connors, R. V., Fu, J., Liu, J., Lizarzaburu, M. E., Qiu, W., Sharma, R., Wanska, M., and Zhang, A. J. (2005) Design and synthesis of protein superfamily-targeted chemical libraries for lead identification and optimization. Curr Med Chem 12, 1239–1281.
-
(2005)
Curr Med Chem
, vol.12
, pp. 1239-1281
-
-
Shuttleworth, S. J.1
Connors, R. V.2
Fu, J.3
Liu, J.4
Lizarzaburu, M. E.5
Qiu, W.6
Sharma, R.7
Wanska, M.8
Zhang, A. J.9
-
49
-
-
67650720911
-
Novel lead structures for p38 MAP kinase via FieldScreen virtual screening
-
Cheeseright, T. J., Holm, M., Lehmann, F., Luik, S., Gottert, M., Melville, J. L., and Laufer, S. (2009) Novel lead structures for p38 MAP kinase via FieldScreen virtual screening. J Med Chem 52, 4200–4209.
-
(2009)
J Med Chem
, vol.52
, pp. 4200-4209
-
-
Cheeseright, T. J.1
Holm, M.2
Lehmann, F.3
Luik, S.4
Gottert, M.5
Melville, J. L.6
Laufer, S.7
-
50
-
-
9744222830
-
A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes
-
Jenkins, J. L., Glick, M., and Davies, J. W. (2004) A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes. J Med Chem 47, 6144–6159.
-
(2004)
J Med Chem
, vol.47
, pp. 6144-6159
-
-
Jenkins, J. L.1
Glick, M.2
Davies, J. W.3
-
51
-
-
33845740308
-
Emerging chemical patterns: a new methodology for molecular classification and compound selection
-
Auer, J., and Bajorath, J. (2006) Emerging chemical patterns: a new methodology for molecular classification and compound selection. J Chem Inf Model 46, 2502–2514.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2502-2514
-
-
Auer, J.1
Bajorath, J.2
-
52
-
-
40049085788
-
Simulation of sequential screening experiments using emerging chemical patterns
-
Auer, J., and Bajorath, J. (2008) Simulation of sequential screening experiments using emerging chemical patterns. Med Chem 4, 80–90.
-
(2008)
Med Chem
, vol.4
, pp. 80-90
-
-
Auer, J.1
Bajorath, J.2
-
53
-
-
10044253102
-
Compound library development guided by protein structure similarity clustering and natural product structure
-
Koch, M. A., Wittenberg, L. O., Basu, S., Jeyaraj, D. A., Gourzoulidou, E., Reinecke, K., Odermatt, A., and Waldmann, H. (2004) Compound library development guided by protein structure similarity clustering and natural product structure. Proc Natl Acad Sci USA 101, 16721–16726.
-
(2004)
Proc Natl Acad Sci USA
, vol.101
, pp. 16721-16726
-
-
Koch, M. A.1
Wittenberg, L. O.2
Basu, S.3
Jeyaraj, D. A.4
Gourzoulidou, E.5
Reinecke, K.6
Odermatt, A.7
Waldmann, H.8
-
54
-
-
33646833091
-
Structure selection for protein kinase docking and virtual screening: homology models or crystal structures?
-
Rockey, W. M., and Elcock, A. H. (2006) Structure selection for protein kinase docking and virtual screening: homology models or crystal structures? Curr Protein Pept Sci 7, 437–457.
-
(2006)
Curr Protein Pept Sci
, vol.7
, pp. 437-457
-
-
Rockey, W. M.1
Elcock, A. H.2
-
55
-
-
33750991346
-
Benchmarking sets for molecular docking
-
Huang, N., Shoichet, B. K., and Irwin, J. J. (2006) Benchmarking sets for molecular docking. J Med Chem 49, 6789–6801.
-
(2006)
J Med Chem
, vol.49
, pp. 6789-6801
-
-
Huang, N.1
Shoichet, B. K.2
Irwin, J. J.3
-
56
-
-
65249142225
-
Comparison of ligand and structure-based virtual screening on the DUD data set
-
von, Korff. M., Freyss, J., and Sander, T. (2009) Comparison of ligand and structure-based virtual screening on the DUD data set. J Chem Inf Model 49, 209–231.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 209-231
-
-
von, Korff. M.1
Freyss, J.2
Sander, T.3
-
57
-
-
34047174584
-
“Plate cherry picking”: a novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection
-
Crisman, T. J., Jenkins, J. L., Parker, C. N., Hill, W. A., Bender, A., Deng, Z., Nettles, J. H., Davies, J. W., and Glick, M. (2007) “Plate cherry picking”: a novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection. J Biomol Screen 12, 320–327.
-
(2007)
J Biomol Screen
, vol.12
, pp. 320-327
-
-
Crisman, T. J.1
Jenkins, J. L.2
Parker, C. N.3
Hill, W. A.4
Bender, A.5
Deng, Z.6
Nettles, J. H.7
Davies, J. W.8
Glick, M.9
-
58
-
-
67651033682
-
Plate-based diversity selection based on empirical hts data to enhance the number of hits and their chemical diversity
-
Sukuru, S. C., Jenkins, J. L., Beckwith, R. E., Scheiber, J., Bender, A., Mikhailov, D., Davies, J. W., and Glick, M. (2009) Plate-based diversity selection based on empirical hts data to enhance the number of hits and their chemical diversity. J Biomol Screen 14, 690–699.
-
(2009)
J Biomol Screen
, vol.14
, pp. 690-699
-
-
Sukuru, S. C.1
Jenkins, J. L.2
Beckwith, R. E.3
Scheiber, J.4
Bender, A.5
Mikhailov, D.6
Davies, J. W.7
Glick, M.8
-
59
-
-
0035324940
-
Design and prioritization of plates for high-throughput screening
-
Agrafiotis, D. K., and Rassokhin, D. N. (2001) Design and prioritization of plates for high-throughput screening. J Chem Inf Comput Sci 41, 798–805.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 798-805
-
-
Agrafiotis, D. K.1
Rassokhin, D. N.2
-
60
-
-
57749119407
-
Closing the gap between centralized and decentralized compound management approaches
-
Andreae, M. R., Steiner, T., Hueber, M., Schopfer, U., Smith, R., Igo, D., Cantrell, D., Hohos, A., and Kiwanuka, A. (2008) Closing the gap between centralized and decentralized compound management approaches. Comb Chem High Throughput Screen 11, 825–833.
-
(2008)
Comb Chem High Throughput Screen
, vol.11
, pp. 825-833
-
-
Andreae, M. R.1
Steiner, T.2
Hueber, M.3
Schopfer, U.4
Smith, R.5
Igo, D.6
Cantrell, D.7
Hohos, A.8
Kiwanuka, A.9
-
61
-
-
33846384294
-
Use of mixture distributions to deconvolute the behavior of “hits” and controls in high-throughput screening data
-
Buxser, S., and Chapman, D. L. (2007) Use of mixture distributions to deconvolute the behavior of “hits” and controls in high-throughput screening data. Anal Biochem 361, 197–209.
-
(2007)
Anal Biochem
, vol.361
, pp. 197-209
-
-
Buxser, S.1
Chapman, D. L.2
-
63
-
-
68349112682
-
Statistical methods for analysis of high-throughput RNA interference screens
-
Birmingham, A., Selfors, L. M., Forster, T., Wrobel, D., Kennedy, C. J., Shanks, E., Santoyo-Lopez, J., Dunican, D. J., Long, A., Kelleher, D., Smith, Q., Beijersbergen, R. L., Ghazal, P., and Shamu, C. E. (2009) Statistical methods for analysis of high-throughput RNA interference screens. Nat Methods 6, 569–575.
-
(2009)
Nat Methods
, vol.6
, pp. 569-575
-
-
Birmingham, A.1
Selfors, L. M.2
Forster, T.3
Wrobel, D.4
Kennedy, C. J.5
Shanks, E.6
Santoyo-Lopez, J.7
Dunican, D. J.8
Long, A.9
Kelleher, D.10
Smith, Q.11
Beijersbergen, R. L.12
Ghazal, P.13
Shamu, C. E.14
-
64
-
-
44949129598
-
Bayesian versus Frequentist statistical modeling: a debate for hit selection from HTS campaigns
-
Cloutier, L. M., and Sirois, S. (2008) Bayesian versus Frequentist statistical modeling: a debate for hit selection from HTS campaigns. Drug Discov Today 13, 536–542.
-
(2008)
Drug Discov Today
, vol.13
, pp. 536-542
-
-
Cloutier, L. M.1
Sirois, S.2
-
65
-
-
0036708527
-
Analysis of large screening data sets via adaptively grown phylogenetic-like trees
-
Nicolaou, C. A., Tamura, S. Y., Kelley, B. P., Bassett, S. I., and Nutt, R. F. (2002) Analysis of large screening data sets via adaptively grown phylogenetic-like trees. J Chem Inf Comput Sci 42, 1069–1079.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 1069-1079
-
-
Nicolaou, C. A.1
Tamura, S. Y.2
Kelley, B. P.3
Bassett, S. I.4
Nutt, R. F.5
-
66
-
-
28944441149
-
-
Chemoinformatics in Drug Discovery Oprea, T. I. (Ed) Wiley-VCH: Weinheim
-
MacFayden, I., Walker, G., and Alvarez, J. (2005) In: Chemoinformatics in Drug Discovery Oprea, T. I. (Ed.) Enhancing hit quality and diversity within assay throughput constraints, Wiley-VCH: Weinheim, pp 143–173.
-
(2005)
Enhancing hit quality and diversity within assay throughput constraints
, pp. 143-173
-
-
MacFayden, I.1
Walker, G.2
Alvarez, J.3
-
67
-
-
33845767070
-
Learning from the data: mining of large high-throughput screening databases
-
Yan, S. F., King, F. J., He, Y., Caldwell, J. S., and Zhou, Y. (2006) Learning from the data: mining of large high-throughput screening databases. J Chem Inf Model 46, 2381–2395.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2381-2395
-
-
Yan, S. F.1
King, F. J.2
He, Y.3
Caldwell, J. S.4
Zhou, Y.5
-
68
-
-
28944449789
-
Novel statistical approach for primary high-throughput screening hit selection
-
Yan, S. F., Asatryan, H., Li, J., and Zhou, Y. (2005) Novel statistical approach for primary high-throughput screening hit selection. J Chem Inf Model 45, 1784–1790.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 1784-1790
-
-
Yan, S. F.1
Asatryan, H.2
Li, J.3
Zhou, Y.4
-
69
-
-
33746789921
-
Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries
-
Inglese, J., Auld, D. S., Jadhav, A., Johnson, R. L., Simeonov, A., Yasgar, A., Zheng, W., and Austin, C. P. (2006) Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci USA 103, 11473–11478.
-
(2006)
Proc Natl Acad Sci USA
, vol.103
, pp. 11473-11478
-
-
Inglese, J.1
Auld, D. S.2
Jadhav, A.3
Johnson, R. L.4
Simeonov, A.5
Yasgar, A.6
Zheng, W.7
Austin, C. P.8
-
70
-
-
35248817286
-
Modeling promiscuity based on in vitro safety pharmacology profiling data
-
Azzaoui, K., Hamon, J., Faller, B., Whitebread, S., Jacoby, E., Bender, A., Jenkins, J. L., and Urban, L. (2007) Modeling promiscuity based on in vitro safety pharmacology profiling data. ChemMedChem 2, 874–880.
-
(2007)
ChemMedChem
, vol.2
, pp. 874-880
-
-
Azzaoui, K.1
Hamon, J.2
Faller, B.3
Whitebread, S.4
Jacoby, E.5
Bender, A.6
Jenkins, J. L.7
Urban, L.8
-
71
-
-
33750986884
-
Bayes affinity fingerprints” improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?
-
Bender, A., Jenkins, J. L., Glick, M., Deng, Z., Nettles, J. H., and Davies, J. W. (2006) “Bayes affinity fingerprints” improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept? J Chem Inf Model 46, 2445–2456.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2445-2456
-
-
Bender, A.1
Jenkins, J. L.2
Glick, M.3
Deng, Z.4
Nettles, J. H.5
Davies, J. W.6
-
72
-
-
46749128531
-
New predictive models for blood-brain barrier permeability of drug-like molecules
-
Kortagere, S., Chekmarev, D., Welsh, W. J., and Ekins, S. (2008) New predictive models for blood-brain barrier permeability of drug-like molecules. Pharm Res 25, 1836–1845.
-
(2008)
Pharm Res
, vol.25
, pp. 1836-1845
-
-
Kortagere, S.1
Chekmarev, D.2
Welsh, W. J.3
Ekins, S.4
-
73
-
-
0033965260
-
Chemoinformatics – predicting the physicochemical properties of ‘drug-like’ molecules
-
Blake, J. F. (2000) Chemoinformatics – predicting the physicochemical properties of ‘drug-like’ molecules. Curr Opin Biotechnol 11, 104–107.
-
(2000)
Curr Opin Biotechnol
, vol.11
, pp. 104-107
-
-
Blake, J. F.1
-
74
-
-
33244482848
-
Enrichment of high-throughput screening data with increasing levels of noise using support vector machines, recursive partitioning, and laplacian-modified naive bayesian classifiers
-
Glick, M., Jenkins, J. L., Nettles, J. H., Hitchings, H., and Davies, J. W. (2006) Enrichment of high-throughput screening data with increasing levels of noise using support vector machines, recursive partitioning, and laplacian-modified naive bayesian classifiers. J Chem Inf Model 46, 193–200.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 193-200
-
-
Glick, M.1
Jenkins, J. L.2
Nettles, J. H.3
Hitchings, H.4
Davies, J. W.5
-
75
-
-
12144283651
-
Hit-directed nearest-neighbor searching
-
Shanmugasundaram, V., Maggiora, G. M., and Lajiness, M. S. (2005) Hit-directed nearest-neighbor searching. J Med Chem 48, 240–248.
-
(2005)
J Med Chem
, vol.48
, pp. 240-248
-
-
Shanmugasundaram, V.1
Maggiora, G. M.2
Lajiness, M. S.3
-
76
-
-
67649341994
-
Navigating structure–activity landscapes
-
Bajorath, J., Peltason, L., Wawer, M., Guha, R., Lajiness, M. S., and Van Drie, J. H. (2009) Navigating structure–activity landscapes. Drug Discov Today 14, 698–705.
-
(2009)
Drug Discov Today
, vol.14
, pp. 698-705
-
-
Bajorath, J.1
Peltason, L.2
Wawer, M.3
Guha, R.4
Lajiness, M. S.5
Van Drie, J. H.6
-
77
-
-
33845782959
-
Analysis of data fusion methods in virtual screening: similarity and group fusion
-
Whittle, M., Gillet, V. J., Willett, P., and Loesel, J. (2006) Analysis of data fusion methods in virtual screening: similarity and group fusion. J Chem Inf Model 46, 2206–2219.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 2206-2219
-
-
Whittle, M.1
Gillet, V. J.2
Willett, P.3
Loesel, J.4
-
78
-
-
42149090634
-
Structure–activity landscape index: identifying and quantifying activity cliffs
-
Guha, R., and Van Drie, J. H. (2008) Structure–activity landscape index: identifying and quantifying activity cliffs. J Chem Inf Model 48, 646–658.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 646-658
-
-
Guha, R.1
Van Drie, J. H.2
-
79
-
-
65249167021
-
Relevance of feature combinations for similarity searching using general or activity class-directed molecular fingerprints
-
Lounkine, E., Hu, Y., Batista, J., and Bajorath, J. (2009) Relevance of feature combinations for similarity searching using general or activity class-directed molecular fingerprints. J Chem Inf Model 49, 561–570.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 561-570
-
-
Lounkine, E.1
Hu, Y.2
Batista, J.3
Bajorath, J.4
-
80
-
-
68049094985
-
Bioactivity-guided mapping and navigation of chemical space
-
Renner, S., van Otterlo, W. A., Dominguez, S. M., Mocklinghoff, S., Hofmann, B., Wetzel, S., Schuffenhauer, A., Ertl, P., Oprea, T. I., Steinhilber, D., Brunsveld, L., Rauh, D., and Waldmann, H. (2009) Bioactivity-guided mapping and navigation of chemical space. Nat Chem Biol 5, 585–592.
-
(2009)
Nat Chem Biol
, vol.5
, pp. 585-592
-
-
Renner, S.1
van Otterlo, W. A.2
Dominguez, S. M.3
Mocklinghoff, S.4
Hofmann, B.5
Wetzel, S.6
Schuffenhauer, A.7
Ertl, P.8
Oprea, T. I.9
Steinhilber, D.10
Brunsveld, L.11
Rauh, D.12
Waldmann, H.13
-
82
-
-
0037019264
-
Data analysis of high-throughput screening results: application of multidomain clustering to the NCI anti-HIV data set
-
Tamura, S. Y., Bacha, P. A., Gruver, H. S., and Nutt, R. F. (2002) Data analysis of high-throughput screening results: application of multidomain clustering to the NCI anti-HIV data set. J Med Chem 45, 3082–3093.
-
(2002)
J Med Chem
, vol.45
, pp. 3082-3093
-
-
Tamura, S. Y.1
Bacha, P. A.2
Gruver, H. S.3
Nutt, R. F.4
-
83
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bemis, G. W., and Murcko, M. A. (1996) The properties of known drugs. 1. Molecular frameworks. J Med Chem 39, 2887–2893.
-
(1996)
J Med Chem
, vol.39
, pp. 2887-2893
-
-
Bemis, G. W.1
Murcko, M. A.2
-
84
-
-
0036662353
-
Using molecular equivalence numbers to visually explore structural features that distinguish chemical libraries
-
Xu, Y. J., and Johnson, M. (2002) Using molecular equivalence numbers to visually explore structural features that distinguish chemical libraries. J Chem Inf Comput Sci 42, 912–926.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 912-926
-
-
Xu, Y. J.1
Johnson, M.2
-
85
-
-
33846871027
-
The scaffold tree – visualization of the scaffold universe by hierarchical scaffold classification
-
Schuffenhauer, A., Ertl, P., Roggo, S., Wetzel, S., Koch, M. A., and Waldmann, H. (2007) The scaffold tree – visualization of the scaffold universe by hierarchical scaffold classification. J Chem Inf Model 47, 47–58.
-
(2007)
J Chem Inf Model
, vol.47
, pp. 47-58
-
-
Schuffenhauer, A.1
Ertl, P.2
Roggo, S.3
Wetzel, S.4
Koch, M. A.5
Waldmann, H.6
-
86
-
-
33644786769
-
Towards inference of a biochemical ontology from a metabolic database
-
McShan, D. C. (2005) Towards inference of a biochemical ontology from a metabolic database. Comp Funct Genomics 6, 398–406.
-
(2005)
Comp Funct Genomics
, vol.6
, pp. 398-406
-
-
McShan, D. C.1
-
87
-
-
84899776268
-
GS2PATH: a web-based integrated analysis tool for finding functional relationships using gene ontology and biochemical pathway data
-
Yang, J. O., Charny, P., Lee, B., Kim, S., Bhak, J., and Woo, H. G. (2007) GS2PATH: a web-based integrated analysis tool for finding functional relationships using gene ontology and biochemical pathway data. Bioinformation 2, 194–196.
-
(2007)
Bioinformation
, vol.2
, pp. 194-196
-
-
Yang, J. O.1
Charny, P.2
Lee, B.3
Kim, S.4
Bhak, J.5
Woo, H. G.6
-
88
-
-
69549110058
-
Knowledge based identification of essential signaling from genome-scale siRNA experiments
-
Bankhead, A., III, Sach, I., Ni, C., LeMeur, N., Kruger, M., Ferrer, M., Gentleman, R., and Rohl, C. (2009) Knowledge based identification of essential signaling from genome-scale siRNA experiments. BMC Syst Biol 3, 80.
-
(2009)
BMC Syst Biol
, vol.3
, pp. 80
-
-
Bankhead, A.1
Sach, I.2
Ni, C.3
LeMeur, N.4
Kruger, M.5
Ferrer, M.6
Gentleman, R.7
Rohl, C.8
-
89
-
-
33748671369
-
The 7 TM G-protein-coupled receptor target family
-
Jacoby, E., Bouhelal, R., Gerspacher, M., and Seuwen, K. (2006) The 7 TM G-protein-coupled receptor target family. ChemMedChem 1, 761–782.
-
(2006)
ChemMedChem
, vol.1
, pp. 761-782
-
-
Jacoby, E.1
Bouhelal, R.2
Gerspacher, M.3
Seuwen, K.4
-
90
-
-
51349090621
-
Chemogenomics: a discipline at the crossroad of high throughput technologies, biomarker research, combinatorial chemistry, genomics, cheminformatics, bioinformatics and artificial intelligence
-
Marechal, E. (2008) Chemogenomics: a discipline at the crossroad of high throughput technologies, biomarker research, combinatorial chemistry, genomics, cheminformatics, bioinformatics and artificial intelligence. Comb Chem High Throughput Screen 11, 583–586.
-
(2008)
Comb Chem High Throughput Screen
, vol.11
, pp. 583-586
-
-
Marechal, E.1
-
91
-
-
12244275244
-
Biological spectra analysis: linking biological activity profiles to molecular structure
-
Fliri, A. F., Loging, W. T., Thadeio, P. F., and Volkmann, R. A. (2005) Biological spectra analysis: linking biological activity profiles to molecular structure. Proc Natl Acad Sci USA 102, 261–266.
-
(2005)
Proc Natl Acad Sci USA
, vol.102
, pp. 261-266
-
-
Fliri, A. F.1
Loging, W. T.2
Thadeio, P. F.3
Volkmann, R. A.4
-
92
-
-
27444447278
-
Biospectra analysis: model proteome characterizations for linking molecular structure and biological response
-
Fliri, A. F., Loging, W. T., Thadeio, P. F., and Volkmann, R. A. (2005) Biospectra analysis: model proteome characterizations for linking molecular structure and biological response. J Med Chem 48, 6918–6925.
-
(2005)
J Med Chem
, vol.48
, pp. 6918-6925
-
-
Fliri, A. F.1
Loging, W. T.2
Thadeio, P. F.3
Volkmann, R. A.4
-
93
-
-
36048992504
-
Chemogenomic data analysis: prediction of small-molecule targets and the advent of biological fingerprint
-
Bender, A., Young, D. W., Jenkins, J. L., Serrano, M., Mikhailov, D., Clemons, P. A., and Davies, J. W. (2007) Chemogenomic data analysis: prediction of small-molecule targets and the advent of biological fingerprint. Comb Chem High Throughput Screen 10, 719–731.
-
(2007)
Comb Chem High Throughput Screen
, vol.10
, pp. 719-731
-
-
Bender, A.1
Young, D. W.2
Jenkins, J. L.3
Serrano, M.4
Mikhailov, D.5
Clemons, P. A.6
Davies, J. W.7
-
94
-
-
65249092595
-
Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis
-
Scheiber, J., Chen, B., Milik, M., Sukuru, S. C., Bender, A., Mikhailov, D., Whitebread, S., Hamon, J., Azzaoui, K., Urban, L., Glick, M., Davies, J. W., and Jenkins, J. L. (2009) Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis. J Chem Inf Model 49, 308–317.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 308-317
-
-
Scheiber, J.1
Chen, B.2
Milik, M.3
Sukuru, S. C.4
Bender, A.5
Mikhailov, D.6
Whitebread, S.7
Hamon, J.8
Azzaoui, K.9
Urban, L.10
Glick, M.11
Davies, J. W.12
Jenkins, J. L.13
-
95
-
-
65649093070
-
Mapping adverse drug reactions in chemical space
-
Scheiber, J., Jenkins, J. L., Sukuru, S. C., Bender, A., Mikhailov, D., Milik, M., Azzaoui, K., Whitebread, S., Hamon, J., Urban, L., Glick, M., and Davies, J. W. (2009) Mapping adverse drug reactions in chemical space. J Med Chem 52, 3103–3107.
-
(2009)
J Med Chem
, vol.52
, pp. 3103-3107
-
-
Scheiber, J.1
Jenkins, J. L.2
Sukuru, S. C.3
Bender, A.4
Mikhailov, D.5
Milik, M.6
Azzaoui, K.7
Whitebread, S.8
Hamon, J.9
Urban, L.10
Glick, M.11
Davies, J. W.12
-
96
-
-
67650488269
-
Synergistic drug combinations tend to improve therapeutically relevant selectivity
-
Lehar, J., Krueger, A. S., Avery, W., Heilbut, A. M., Johansen, L. M., Price, E. R., Rickles, R. J., Short, G. F., III, Staunton, J. E., Jin, X., Lee, M. S., Zimmermann, G. R., and Borisy, A. A. (2009) Synergistic drug combinations tend to improve therapeutically relevant selectivity. Nat Biotechnol 27, 659–666.
-
(2009)
Nat Biotechnol
, vol.27
, pp. 659-666
-
-
Lehar, J.1
Krueger, A. S.2
Avery, W.3
Heilbut, A. M.4
Johansen, L. M.5
Price, E. R.6
Rickles, R. J.7
Short, G. F.8
Staunton, J. E.9
Jin, X.10
Lee, M. S.11
Zimmermann, G. R.12
Borisy, A. A.13
-
97
-
-
33750823778
-
Compound classification using image-based cellular phenotypes
-
Adams, C. L., Kutsyy, V., Coleman, D. A., Cong, G., Crompton, A. M., Elias, K. A., Oestreicher, D. R., Trautman, J. K., and Vaisberg, E. (2006) Compound classification using image-based cellular phenotypes. Methods Enzymol 414, 440–468.
-
(2006)
Methods Enzymol
, vol.414
, pp. 440-468
-
-
Adams, C. L.1
Kutsyy, V.2
Coleman, D. A.3
Cong, G.4
Crompton, A. M.5
Elias, K. A.6
Oestreicher, D. R.7
Trautman, J. K.8
Vaisberg, E.9
-
98
-
-
65449170117
-
A multiplexed approach to hit finding
-
Slack, M., Winkler, D., Kramer, J., and Hesterkamp, T. (2009) A multiplexed approach to hit finding. Curr Opin Drug Discov Devel 12, 351–357.
-
(2009)
Curr Opin Drug Discov Devel
, vol.12
, pp. 351-357
-
-
Slack, M.1
Winkler, D.2
Kramer, J.3
Hesterkamp, T.4
-
99
-
-
0037208311
-
Recursive median partitioning for virtual screening of large databases
-
Godden, J. W., Furr, J. R., and Bajorath, J. (2003) Recursive median partitioning for virtual screening of large databases. J Chem Inf Comput Sci 43, 182–188.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 182-188
-
-
Godden, J. W.1
Furr, J. R.2
Bajorath, J.3
-
100
-
-
33947387851
-
Requirements, features, and performance of high content screening platforms
-
Gough, A. H., and Johnston, P. A. (2007) Requirements, features, and performance of high content screening platforms. Methods Mol Biol 356, 41–61.
-
(2007)
Methods Mol Biol
, vol.356
, pp. 41-61
-
-
Gough, A. H.1
Johnston, P. A.2
-
101
-
-
70349448552
-
Image analysis in high-content screening
-
Niederlein, A., Meyenhofer, F., White, D., and Bickle, M. (2009) Image analysis in high-content screening. Comb Chem High Throughput Screen 12, 899–907.
-
(2009)
Comb Chem High Throughput Screen
, vol.12
, pp. 899-907
-
-
Niederlein, A.1
Meyenhofer, F.2
White, D.3
Bickle, M.4
-
102
-
-
0242628975
-
Feature reduction for improved recognition of subcellular location patterns in fluorescence microscope images
-
Huang, K., Velliste, M., and Murphy, R. F. (2003) Feature reduction for improved recognition of subcellular location patterns in fluorescence microscope images. Proc SPIE 4962, 307–318.
-
(2003)
Proc SPIE
, vol.4962
, pp. 307-318
-
-
Huang, K.1
Velliste, M.2
Murphy, R. F.3
-
103
-
-
37249026328
-
Integrating high-content screening and ligand-target prediction to identify mechanism of action
-
Young, D. W., Bender, A., Hoyt, J., McWhinnie, E., Chirn, G. W., Tao, C. Y., Tallarico, J. A., Labow, M., Jenkins, J. L., Mitchison, T. J., and Feng, Y. (2008) Integrating high-content screening and ligand-target prediction to identify mechanism of action. Nat Chem Biol 4, 59–68.
-
(2008)
Nat Chem Biol
, vol.4
, pp. 59-68
-
-
Young, D. W.1
Bender, A.2
Hoyt, J.3
McWhinnie, E.4
Chirn, G. W.5
Tao, C. Y.6
Tallarico, J. A.7
Labow, M.8
Jenkins, J. L.9
Mitchison, T. J.10
Feng, Y.11
-
104
-
-
21744448078
-
An unbiased cell morphology-based screen for new, biologically active small molecules
-
Tanaka, M., Bateman, R., Rauh, D., Vaisberg, E., Ramachandani, S., Zhang, C., Hansen, K. C., Burlingame, A. L., Trautman, J. K., Shokat, K. M., and Adams, C. L. (2005) An unbiased cell morphology-based screen for new, biologically active small molecules. PLoS Biol 3, e128.
-
(2005)
PLoS Biol
, vol.3
, pp. e128
-
-
Tanaka, M.1
Bateman, R.2
Rauh, D.3
Vaisberg, E.4
Ramachandani, S.5
Zhang, C.6
Hansen, K. C.7
Burlingame, A. L.8
Trautman, J. K.9
Shokat, K. M.10
Adams, C. L.11
-
105
-
-
65549112317
-
Improving the search performance of extended connectivity fingerprints through activity-oriented feature filtering and application of a bit-density-dependent similarity function
-
Hu, Y., Lounkine, E., and Bajorath, J. (2009) Improving the search performance of extended connectivity fingerprints through activity-oriented feature filtering and application of a bit-density-dependent similarity function. ChemMedChem 4, 540–548.
-
(2009)
ChemMedChem
, vol.4
, pp. 540-548
-
-
Hu, Y.1
Lounkine, E.2
Bajorath, J.3
-
106
-
-
67650085848
-
Development of a fingerprint reduction approach for Bayesian similarity searching based on Kullback-Leibler divergence analysis
-
Nisius, B., Vogt, M., and Bajorath, J. (2009) Development of a fingerprint reduction approach for Bayesian similarity searching based on Kullback-Leibler divergence analysis. J Chem Inf Model 49, 1347–1358.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1347-1358
-
-
Nisius, B.1
Vogt, M.2
Bajorath, J.3
-
107
-
-
54249169660
-
Bit silencing in fingerprints enables the derivation of compound class-directed similarity metrics
-
Wang, Y., and Bajorath, J. (2008) Bit silencing in fingerprints enables the derivation of compound class-directed similarity metrics. J Chem Inf Model 48, 1754–1759.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 1754-1759
-
-
Wang, Y.1
Bajorath, J.2
-
108
-
-
33749605153
-
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
-
Williams, C. (2006) Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance. Mol Divers 10, 311–332.
-
(2006)
Mol Divers
, vol.10
, pp. 311-332
-
-
Williams, C.1
-
109
-
-
36549084622
-
Robust hit identification by quality assurance and multivariate data analysis of a high-content, cell-based assay
-
Durr, O., Duval, F., Nichols, A., Lang, P., Brodte, A., Heyse, S., and Besson, D. (2007) Robust hit identification by quality assurance and multivariate data analysis of a high-content, cell-based assay. J Biomol Screen 12, 1042–1049.
-
(2007)
J Biomol Screen
, vol.12
, pp. 1042-1049
-
-
Durr, O.1
Duval, F.2
Nichols, A.3
Lang, P.4
Brodte, A.5
Heyse, S.6
Besson, D.7
-
110
-
-
34250216344
-
Image-based multivariate profiling of drug responses from single cells
-
Loo, L. H., Wu, L. F., and Altschuler, S. J. (2007) Image-based multivariate profiling of drug responses from single cells. Nat Methods 4, 445–453.
-
(2007)
Nat Methods
, vol.4
, pp. 445-453
-
-
Loo, L. H.1
Wu, L. F.2
Altschuler, S. J.3
-
111
-
-
53349171627
-
High-content imaging characterization of cell cycle therapeutics through in vitro and in vivo subpopulation analysis
-
Low, J., Huang, S., Blosser, W., Dowless, M., Burch, J., Neubauer, B., and Stancato, L. (2008) High-content imaging characterization of cell cycle therapeutics through in vitro and in vivo subpopulation analysis. Mol Cancer Ther 7, 2455–2463.
-
(2008)
Mol Cancer Ther
, vol.7
, pp. 2455-2463
-
-
Low, J.1
Huang, S.2
Blosser, W.3
Dowless, M.4
Burch, J.5
Neubauer, B.6
Stancato, L.7
-
112
-
-
44849090379
-
A comparison of machine learning algorithms for chemical toxicity classification using a simulated multi-scale data model
-
Judson, R., Elloumi, F., Setzer, R. W., Li, Z., and Shah, I. (2008) A comparison of machine learning algorithms for chemical toxicity classification using a simulated multi-scale data model. BMC Bioinformatics 9, 241.
-
(2008)
BMC Bioinformatics
, vol.9
, pp. 241
-
-
Judson, R.1
Elloumi, F.2
Setzer, R. W.3
Li, Z.4
Shah, I.5
-
113
-
-
34249897787
-
A support vector machine classifier for recognizing mitotic subphases using high-content screening data
-
Tao, C. Y., Hoyt, J., and Feng, Y. (2007) A support vector machine classifier for recognizing mitotic subphases using high-content screening data. J Biomol Screen 12, 490–496.
-
(2007)
J Biomol Screen
, vol.12
, pp. 490-496
-
-
Tao, C. Y.1
Hoyt, J.2
Feng, Y.3
-
114
-
-
65249163404
-
Searching for target-selective compounds using different combinations of multiclass support vector machine ranking methods, kernel functions, and fingerprint descriptors
-
Wassermann, A. M., Geppert, H., and Bajorath, J. (2009) Searching for target-selective compounds using different combinations of multiclass support vector machine ranking methods, kernel functions, and fingerprint descriptors. J Chem Inf Model 49, 582–592.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 582-592
-
-
Wassermann, A. M.1
Geppert, H.2
Bajorath, J.3
-
116
-
-
33646893689
-
Identifying off-target effects and hidden phenotypes of drugs in human cells
-
MacDonald, M. L., Lamerdin, J., Owens, S., Keon, B. H., Bilter, G. K., Shang, Z., Huang, Z., Yu, H., Dias, J., Minami, T., Michnick, S. W., and Westwick, J. K. (2006) Identifying off-target effects and hidden phenotypes of drugs in human cells. Nat Chem Biol 2, 329–337.
-
(2006)
Nat Chem Biol
, vol.2
, pp. 329-337
-
-
MacDonald, M. L.1
Lamerdin, J.2
Owens, S.3
Keon, B. H.4
Bilter, G. K.5
Shang, Z.6
Huang, Z.7
Yu, H.8
Dias, J.9
Minami, T.10
Michnick, S. W.11
Westwick, J. K.12
-
117
-
-
77953942943
-
Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives
-
Roy, K., and Paul, S. (2010) Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives. J Mol Model 16, 951–964.
-
(2010)
J Mol Model
, vol.16
, pp. 951-964
-
-
Roy, K.1
Paul, S.2
-
118
-
-
65949097067
-
flow-Core: a bioconductor package for high throughput flow cytometry
-
Hahne, F., LeMeur, N., Brinkman, R. R., Ellis, B., Haaland, P., Sarkar, D., Spidlen, J., Strain, E., and Gentleman, R. (2009) flow-Core: a bioconductor package for high throughput flow cytometry. BMC Bioinformatics 10, 106.
-
(2009)
BMC Bioinformatics
, vol.10
, pp. 106
-
-
Hahne, F.1
LeMeur, N.2
Brinkman, R. R.3
Ellis, B.4
Haaland, P.5
Sarkar, D.6
Spidlen, J.7
Strain, E.8
Gentleman, R.9
-
119
-
-
66649115648
-
Automated high-dimensional flow cyto-metric data analysis
-
Pyne, S., Hu, X., Wang, K., Rossin, E., Lin, T. I., Maier, L. M., Baecher-Allan, C., McLachlan, G. J., Tamayo, P., Hafler, D. A., De Jager, P. L., and Mesirov, J. P. (2009) Automated high-dimensional flow cyto-metric data analysis. Proc Natl Acad Sci USA 106, 8519–8524.
-
(2009)
Proc Natl Acad Sci USA
, vol.106
, pp. 8519-8524
-
-
Pyne, S.1
Hu, X.2
Wang, K.3
Rossin, E.4
Lin, T. I.5
Maier, L. M.6
Baecher-Allan, C.7
McLachlan, G. J.8
Tamayo, P.9
Hafler, D. A.10
De Jager, P. L.11
Mesirov, J. P.12
-
120
-
-
33644858616
-
Selective optimization of side activities: the SOSA approach
-
Wermuth, C. G. (2006) Selective optimization of side activities: the SOSA approach. Drug Discov Today 11, 160–164.
-
(2006)
Drug Discov Today
, vol.11
, pp. 160-164
-
-
Wermuth, C. G.1
|