-
1
-
-
33749238553
-
Discovery and development of sorafenib: A multikinase inhibitor for treating cancer
-
Wilhelm, S. et al. Discovery and development of sorafenib: a multikinase inhibitor for treating cancer. Nat. Rev. Drug Discov. 5, 835-844 (2006).
-
(2006)
Nat. Rev. Drug Discov
, vol.5
, pp. 835-844
-
-
Wilhelm, S.1
-
2
-
-
0032401982
-
High-throughput screening of historic collections: Observations on file size, biological targets, and file diversity
-
Spencer, R.W. High-throughput screening of historic collections: observations on file size, biological targets, and file diversity. Biotechnol. Bioeng. 61, 61-67 (1998).
-
(1998)
Biotechnol. Bioeng
, vol.61
, pp. 61-67
-
-
Spencer, R.W.1
-
3
-
-
13344261467
-
High-throughput screening: Searching for higher productivity
-
Fox, S., Farr-Jones, S., Sopchak, L., Boggs, A. & Comley, J. High-throughput screening: searching for higher productivity. J. Biomol. Screen. 9, 354-358 (2004).
-
(2004)
J. Biomol. Screen
, vol.9
, pp. 354-358
-
-
Fox, S.1
Farr-Jones, S.2
Sopchak, L.3
Boggs, A.4
Comley, J.5
-
4
-
-
33645887230
-
Critical review of the role of HTS in drug discovery
-
Macarron, R. Critical review of the role of HTS in drug discovery. Drug Discov. Today 11, 277-279 (2006).
-
(2006)
Drug Discov. Today
, vol.11
, pp. 277-279
-
-
Macarron, R.1
-
5
-
-
34548295338
-
Origin and evolution of high throughput screening
-
Pereira, D.A. & Williams, J.A. Origin and evolution of high throughput screening. Br. J. Pharmacol. 152, 53-61 (2007).
-
(2007)
Br. J. Pharmacol
, vol.152
, pp. 53-61
-
-
Pereira, D.A.1
Williams, J.A.2
-
6
-
-
0030039619
-
The art and practice of structure-based drug design: A molecular modeling perspective
-
Bohacek, R., McMartin, C. & Guida, W. The art and practice of structure-based drug design: a molecular modeling perspective. Med. Res. Rev. 16, 3-50 (1996).
-
(1996)
Med. Res. Rev
, vol.16
, pp. 3-50
-
-
Bohacek, R.1
McMartin, C.2
Guida, W.3
-
7
-
-
4644271084
-
Magic shotguns versus magic bullets: Selectively non-selective drugs for mood disorders and schizophrenia
-
Roth, B., Sheffler, D. & Kroeze, W. Magic shotguns versus magic bullets: selectively non-selective drugs for mood disorders and schizophrenia. Nat. Rev. Drug Discov. 3, 353-359 (2004).
-
(2004)
Nat. Rev. Drug Discov
, vol.3
, pp. 353-359
-
-
Roth, B.1
Sheffler, D.2
Kroeze, W.3
-
8
-
-
33746156959
-
Global mapping of pharmacological space
-
Paolini, G., Shapland, R., van Hoorn, W., Mason, J. & Hopkins, A. Global mapping of pharmacological space. Nat. Biotechnol. 24, 805-815 (2006).
-
(2006)
Nat. Biotechnol
, vol.24
, pp. 805-815
-
-
Paolini, G.1
Shapland, R.2
van Hoorn, W.3
Mason, J.4
Hopkins, A.5
-
9
-
-
35148838537
-
Drug-target network
-
Yildirim, M., Goh, K.-I., Cusick, M., Barabasi, A.-L. & Vidal, M. Drug-target network. Nat. Biotechnol. 25, 1119-1126 (2007).
-
(2007)
Nat. Biotechnol
, vol.25
, pp. 1119-1126
-
-
Yildirim, M.1
Goh, K.-I.2
Cusick, M.3
Barabasi, A.-L.4
Vidal, M.5
-
10
-
-
0035349270
-
Diverse viewpoints on computational aspects of molecular diversity
-
Martin, Y.C. Diverse viewpoints on computational aspects of molecular diversity. J. Comb. Chem. 3, 231-250 (2001).
-
(2001)
J. Comb. Chem
, vol.3
, pp. 231-250
-
-
Martin, Y.C.1
-
11
-
-
0037119336
-
From protein domains to drug candidates - natural products as guiding principles in the design and synthesis of compound libraries
-
Breinbauer, R., Vetter, I.R. & Waldmann, H. From protein domains to drug candidates - natural products as guiding principles in the design and synthesis of compound libraries. Angew. Chem. Int. Ed. 41, 2879-2890 (2002).
-
(2002)
Angew. Chem. Int. Ed
, vol.41
, pp. 2879-2890
-
-
Breinbauer, R.1
Vetter, I.R.2
Waldmann, H.3
-
12
-
-
14944383798
-
The evolving role of natural products in drug discovery
-
Koehn, F. & Carter, G. The evolving role of natural products in drug discovery. Nat. Rev. Drug Discov. 4, 206-220 (2005).
-
(2005)
Nat. Rev. Drug Discov
, vol.4
, pp. 206-220
-
-
Koehn, F.1
Carter, G.2
-
13
-
-
33745784158
-
Charting biological and chemical space: PSSC and SCONP as guiding principles for the development of compound collections based on natural product scaffolds
-
Arve, L, Voigt, T. & Waldmann, H. Charting biological and chemical space: PSSC and SCONP as guiding principles for the development of compound collections based on natural product scaffolds. QSAR Comb. Sci. 25, 449-456 (2006).
-
(2006)
QSAR Comb. Sci
, vol.25
, pp. 449-456
-
-
Arve, L.1
Voigt, T.2
Waldmann, H.3
-
14
-
-
39449121965
-
Natural product-likeness score and its application for prioritization of compound libraries
-
Ertl, P., Roggo, S. & Schuffenhauer, A. Natural product-likeness score and its application for prioritization of compound libraries. J. Chem. Inf. Model. 48, 68-74 (2008).
-
(2008)
J. Chem. Inf. Model
, vol.48
, pp. 68-74
-
-
Ertl, P.1
Roggo, S.2
Schuffenhauer, A.3
-
15
-
-
34247345395
-
Comparing the chemical spaces of metabolites and available chemicals: Models of metabolite-likeness
-
Gupta, S. Aires-de-Sousa, J. Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness. Mol. Divers. 11, 23-36 (2007).
-
(2007)
Mol. Divers
, vol.11
, pp. 23-36
-
-
Gupta, S.1
Aires-de-Sousa, J.2
-
16
-
-
34247194965
-
-
Fink, T. & Reymond, J.L. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. J. Chem. Inf. Model. 47, 342-353 (2007).
-
Fink, T. & Reymond, J.L. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. J. Chem. Inf. Model. 47, 342-353 (2007).
-
-
-
-
17
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski, J. & Kubinyi, H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 41, 3325-3329 (1998).
-
(1998)
J. Med. Chem
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
18
-
-
33846856722
-
Measuring CAMD technique performance. 2. How "druglike" are drugs? Implications of random test set selection exemplified using druglikeness classification models
-
Good, A.C. & Hermsmeier, M.A. Measuring CAMD technique performance. 2. How "druglike" are drugs? Implications of random test set selection exemplified using druglikeness classification models. J. Chem. Inf. Model. 47, 110-114 (2007).
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 110-114
-
-
Good, A.C.1
Hermsmeier, M.A.2
-
19
-
-
33644963750
-
Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME
-
Glen, R.C. et al. Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME. IDrugs 9, 199-204 (2006).
-
(2006)
IDrugs
, vol.9
, pp. 199-204
-
-
Glen, R.C.1
-
20
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
Bem is, G.W. & Murcko, M.A. The properties of known drugs. 1. Molecular frameworks. J. Med. Chem. 39, 2887-2893 (1996).
-
(1996)
J. Med. Chem
, vol.39
, pp. 2887-2893
-
-
Bem is, G.W.1
Murcko, M.A.2
-
21
-
-
0034678033
-
Target-oriented and diversity-oriented organic synthesis in drug discovery
-
Schreiber, S. Target-oriented and diversity-oriented organic synthesis in drug discovery. Science 287, 1964-1969(2000).
-
(2000)
Science
, vol.287
, pp. 1964-1969
-
-
Schreiber, S.1
-
22
-
-
5644251993
-
Mapping chemical space using molecular descriptors and chemical genetics: Deacetylase inhibitors
-
Haggarty, S., Clemons, P., Wong, J. & Schreiber, S. Mapping chemical space using molecular descriptors and chemical genetics: deacetylase inhibitors. Comb. Chem. High Throughput Screen. 7, 669-676 (2004).
-
(2004)
Comb. Chem. High Throughput Screen
, vol.7
, pp. 669-676
-
-
Haggarty, S.1
Clemons, P.2
Wong, J.3
Schreiber, S.4
-
23
-
-
20444410443
-
Advancing chemistry and biology through diversity-oriented synthesis of natural product-like libraries
-
Shang, S. & Tan, D.S. Advancing chemistry and biology through diversity-oriented synthesis of natural product-like libraries. Curr. Opin. Chem. Biol. 9, 248-258 (2005).
-
(2005)
Curr. Opin. Chem. Biol
, vol.9
, pp. 248-258
-
-
Shang, S.1
Tan, D.S.2
-
25
-
-
33746740077
-
Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds
-
Ertl, P., Jelfs, S., Muhlbacher, J., Schuffenhauer, A. & Selzer, P. Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds. J. Med. Chem. 49, 4568-4573 (2006).
-
(2006)
J. Med. Chem
, vol.49
, pp. 4568-4573
-
-
Ertl, P.1
Jelfs, S.2
Muhlbacher, J.3
Schuffenhauer, A.4
Selzer, P.5
-
26
-
-
49449101592
-
Scaffold topologies. 2. Analysis of chemical databases
-
Wester, M.J. et al. Scaffold topologies. 2. Analysis of chemical databases. J. Chem. Inf. Model. 48, 1311-1324 (2008).
-
(2008)
J. Chem. Inf. Model
, vol.48
, pp. 1311-1324
-
-
Wester, M.J.1
-
27
-
-
34547321229
-
Cheminformatic analysis of natural products and their chemical space
-
Wetzel, S., Schuffenhauer, A., Roggo, S., Ertl, P. & Waldmann, H. Cheminformatic analysis of natural products and their chemical space. Chimia 61, 355-360 (2007).
-
(2007)
Chimia
, vol.61
, pp. 355-360
-
-
Wetzel, S.1
Schuffenhauer, A.2
Roggo, S.3
Ertl, P.4
Waldmann, H.5
-
28
-
-
16244388286
-
Virtual exploration of the small-molecule chemical universe below 160 Daltons
-
Fink, T., Bruggesser, H. & Reymond, J.L. Virtual exploration of the small-molecule chemical universe below 160 Daltons. Angew. Chem. Int. Ed. 44, 1504-1508 (2005).
-
(2005)
Angew. Chem. Int. Ed
, vol.44
, pp. 1504-1508
-
-
Fink, T.1
Bruggesser, H.2
Reymond, J.L.3
-
29
-
-
0033982936
-
-
Kanehisa, M. & Goto, S. KEGG: Kyoto encyclopedia of genes and genomes. Nucleic Acids Res. 28, 27-30 (2000).
-
Kanehisa, M. & Goto, S. KEGG: Kyoto encyclopedia of genes and genomes. Nucleic Acids Res. 28, 27-30 (2000).
-
-
-
-
31
-
-
13844312649
-
ZINC-a free database of commercially available compounds for virtual screening
-
Irwin, J.J. & Shoichet, B.K. ZINC-a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model. 45, 177-182 (2005).
-
(2005)
J. Chem. Inf. Model
, vol.45
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
32
-
-
0000293407
-
Generation of a unique description for chemical structures-a technique developed at Chemical Abstract Service
-
Morgan, H.L. Generation of a unique description for chemical structures-a technique developed at Chemical Abstract Service. J. Chem. Doc. 5, 107-113 (1965).
-
(1965)
J. Chem. Doc
, vol.5
, pp. 107-113
-
-
Morgan, H.L.1
-
33
-
-
10244222365
-
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
-
Hert, J. et al. Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures. Org. Biomol. Chem. 2, 3256-3266 (2004).
-
(2004)
Org. Biomol. Chem
, vol.2
, pp. 3256-3266
-
-
Hert, J.1
-
34
-
-
28444498830
-
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
-
Koch, M. et al. Charting biologically relevant chemical space: a structural classification of natural products (SCONP). Proc. Natl. Acad. Sci. USA 102, 17272-17277 (2005).
-
(2005)
Proc. Natl. Acad. Sci. USA
, vol.102
, pp. 17272-17277
-
-
Koch, M.1
|