-
1
-
-
17044373269
-
Finding the target after screening the phenotype
-
Hart C.P. Finding the target after screening the phenotype. Drug Discov. Today 10 (2005) 513-519
-
(2005)
Drug Discov. Today
, vol.10
, pp. 513-519
-
-
Hart, C.P.1
-
2
-
-
77956726346
-
Molecular similarity: advances in methods, applications, and validations in virtual screening and QSAR
-
Spellmeyer D.C. (Ed), Elsevier, Amsterdam
-
Bender A., et al. Molecular similarity: advances in methods, applications, and validations in virtual screening and QSAR. In: Spellmeyer D.C. (Ed). Annual Reports In Computational Chemistry Vol. 2 (2006), Elsevier, Amsterdam 141-168
-
(2006)
Annual Reports In Computational Chemistry
, vol.2
, pp. 141-168
-
-
Bender, A.1
-
3
-
-
33646270382
-
Training similarity measures for specific activities: application to reduced graphs
-
Birchall K., et al. Training similarity measures for specific activities: application to reduced graphs. J. Chem. Inf. Model. 46 (2006) 577-586
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 577-586
-
-
Birchall, K.1
-
4
-
-
33746883889
-
Mapping algorithms for molecular similarity analysis and ligand-based virtual screening: design of DynaMAD and comparison with MAD and DMC
-
Eckert H., et al. Mapping algorithms for molecular similarity analysis and ligand-based virtual screening: design of DynaMAD and comparison with MAD and DMC. J. Chem. Inf. Model. 46 (2006) 1623-1634
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1623-1634
-
-
Eckert, H.1
-
5
-
-
33750986884
-
'Bayes affinity fingerprints' improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multi-target drugs a feasible concept?
-
Bender A., et al. 'Bayes affinity fingerprints' improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multi-target drugs a feasible concept?. J. Chem. Inf. Model 46 (2006) 2445-2456
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 2445-2456
-
-
Bender, A.1
-
6
-
-
33646261627
-
A knowledge-based weighting approach to ligand-based virtual screening
-
Stiefl N., and Zaliani A. A knowledge-based weighting approach to ligand-based virtual screening. J. Chem. Inf. Model 46 (2006) 587-596
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 587-596
-
-
Stiefl, N.1
Zaliani, A.2
-
7
-
-
33646730764
-
Robust ligand-based modeling of the biological targets of known drugs
-
Cleves A.E., and Jain A.N. Robust ligand-based modeling of the biological targets of known drugs. J. Med. Chem. 49 (2006) 2921-2938
-
(2006)
J. Med. Chem.
, vol.49
, pp. 2921-2938
-
-
Cleves, A.E.1
Jain, A.N.2
-
8
-
-
33750994920
-
Bridging chemical and biological space: 'target fishing' using 2D and 3D molecular descriptors
-
Nettles J.N., et al. Bridging chemical and biological space: 'target fishing' using 2D and 3D molecular descriptors. J. Med. Chem. 49 (2006) 6802-6810
-
(2006)
J. Med. Chem.
, vol.49
, pp. 6802-6810
-
-
Nettles, J.N.1
-
9
-
-
0038170311
-
Similarity metrics for ligands reflecting the similarity of the target proteins
-
Schuffenhauer A., et al. Similarity metrics for ligands reflecting the similarity of the target proteins. J. Chem. Inf. Comput. Sci. 43 (2003) 391-405
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 391-405
-
-
Schuffenhauer, A.1
-
10
-
-
24944552075
-
High affinity targets of protein kinase inhibitors have similar residues at the positions energetically important for binding
-
Sheinerman F.B., et al. High affinity targets of protein kinase inhibitors have similar residues at the positions energetically important for binding. J. Mol. Biol. 352 (2005) 1134-1156
-
(2005)
J. Mol. Biol.
, vol.352
, pp. 1134-1156
-
-
Sheinerman, F.B.1
-
11
-
-
0037499669
-
How to acquire new biological activities in old compounds by computer prediction
-
Poroikov V.V., and Filimonov D.A. How to acquire new biological activities in old compounds by computer prediction. J. Comput. Aided Mol. Des. 16 (2002) 819-824
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, pp. 819-824
-
-
Poroikov, V.V.1
Filimonov, D.A.2
-
12
-
-
0033737778
-
PASS: prediction of activity spectra for biologically active substances
-
Lagunin A., et al. PASS: prediction of activity spectra for biologically active substances. Bioinformatics 16 (2000) 747-748
-
(2000)
Bioinformatics
, vol.16
, pp. 747-748
-
-
Lagunin, A.1
-
13
-
-
2442652804
-
Design of new cognition enhancers: from computer prediction to synthesis and biological evaluation
-
Geronikaki A.A., et al. Design of new cognition enhancers: from computer prediction to synthesis and biological evaluation. J. Med. Chem. 47 (2004) 2870-2876
-
(2004)
J. Med. Chem.
, vol.47
, pp. 2870-2876
-
-
Geronikaki, A.A.1
-
14
-
-
2342565108
-
Prediction of biological targets using probabilistic neural networks and atom-type descriptors
-
Niwa T. Prediction of biological targets using probabilistic neural networks and atom-type descriptors. J. Med. Chem. 47 (2004) 2645-2650
-
(2004)
J. Med. Chem.
, vol.47
, pp. 2645-2650
-
-
Niwa, T.1
-
15
-
-
23844435134
-
WOMBAT: World of Molecular Bioactivity
-
Oprea T.I. (Ed), Wiley-VCH, New York
-
Olah M., et al. WOMBAT: World of Molecular Bioactivity. In: Oprea T.I. (Ed). Cheminformatics in Drug Discovery (2004), Wiley-VCH, New York
-
(2004)
Cheminformatics in Drug Discovery
-
-
Olah, M.1
-
16
-
-
33745391215
-
Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases
-
Nidhi, et al. Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases. J. Chem. Inf. Model. 46 (2006) 1124-1133
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1124-1133
-
-
Nidhi1
-
17
-
-
33746156959
-
Global mapping of pharmacological space
-
Paolini G.V., et al. Global mapping of pharmacological space. Nat. Biotechnol. 24 (2006) 805-815
-
(2006)
Nat. Biotechnol.
, vol.24
, pp. 805-815
-
-
Paolini, G.V.1
-
18
-
-
0028933247
-
Peripheral benzodiazepine ligands inhibit aggregation and thromboxane synthesis induced by arachidonic acid in rabbit platelets in vitro
-
Choppin A., and Berry C.N. Peripheral benzodiazepine ligands inhibit aggregation and thromboxane synthesis induced by arachidonic acid in rabbit platelets in vitro. Thromb. Res. 78 (1995) 293-302
-
(1995)
Thromb. Res.
, vol.78
, pp. 293-302
-
-
Choppin, A.1
Berry, C.N.2
-
19
-
-
0029240364
-
Predicting ligand binding to proteins by affinity fingerprinting
-
Kauvar L.M., et al. Predicting ligand binding to proteins by affinity fingerprinting. Chem. Biol. 2 (1995) 107-118
-
(1995)
Chem. Biol.
, vol.2
, pp. 107-118
-
-
Kauvar, L.M.1
-
20
-
-
0036668404
-
Chemoproteomics as a basis for post-genomic drug discovery
-
Beroza P., et al. Chemoproteomics as a basis for post-genomic drug discovery. Drug Discov. Today 7 (2002) 807-814
-
(2002)
Drug Discov. Today
, vol.7
, pp. 807-814
-
-
Beroza, P.1
-
21
-
-
0043031339
-
Predicting ADME properties and side effects: the BioPrint approach
-
Krejsa C.M., et al. Predicting ADME properties and side effects: the BioPrint approach. Curr. Opin. Drug Discov. Dev. 6 (2003) 470-480
-
(2003)
Curr. Opin. Drug Discov. Dev.
, vol.6
, pp. 470-480
-
-
Krejsa, C.M.1
-
22
-
-
12244275244
-
Biological spectra analysis: linking biological activity profiles to molecular structure
-
Fliri A.F., et al. Biological spectra analysis: linking biological activity profiles to molecular structure. Proc. Natl. Acad. Sci. U S A 102 (2005) 261-266
-
(2005)
Proc. Natl. Acad. Sci. U S A
, vol.102
, pp. 261-266
-
-
Fliri, A.F.1
-
23
-
-
17844396225
-
Linking tumor cell cytotoxicity to mechanism of drug action: an integrated analysis of gene expression, small-molecule screening and structural databases
-
Covell D.G., et al. Linking tumor cell cytotoxicity to mechanism of drug action: an integrated analysis of gene expression, small-molecule screening and structural databases. Proteins 59 (2005) 403-433
-
(2005)
Proteins
, vol.59
, pp. 403-433
-
-
Covell, D.G.1
-
24
-
-
0037075063
-
Mining the National Cancer Institute's tumor-screening database: identification of compounds with similar cellular activities
-
Rabow A.A., et al. Mining the National Cancer Institute's tumor-screening database: identification of compounds with similar cellular activities. J. Med. Chem. 45 (2002) 818-840
-
(2002)
J. Med. Chem.
, vol.45
, pp. 818-840
-
-
Rabow, A.A.1
-
25
-
-
33746872563
-
Using high-throughput screening data to discriminate compounds with single-target effects from those with side effects
-
Klekota J., et al. Using high-throughput screening data to discriminate compounds with single-target effects from those with side effects. J. Chem. Inf. Model. 46 (2006) 1549-1562
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1549-1562
-
-
Klekota, J.1
-
26
-
-
17844400325
-
From targets to leads: the importance of advanced data analysis for decision support in drug discovery
-
Fischer H.P., and Heyse S. From targets to leads: the importance of advanced data analysis for decision support in drug discovery. Curr. Opin. Drug Discov. Dev. 8 (2005) 334-346
-
(2005)
Curr. Opin. Drug Discov. Dev.
, vol.8
, pp. 334-346
-
-
Fischer, H.P.1
Heyse, S.2
-
27
-
-
0037672857
-
Supertargeted chemistry: identifying relationships between molecular structures and their sub-cellular distribution
-
Rosania G.R. Supertargeted chemistry: identifying relationships between molecular structures and their sub-cellular distribution. Curr. Top. Med. Chem. 3 (2003) 659-685
-
(2003)
Curr. Top. Med. Chem.
, vol.3
, pp. 659-685
-
-
Rosania, G.R.1
-
28
-
-
0037262054
-
Ligand-protein docking: cancer research at the interface between biology and chemistry
-
Glen R.C., and Allen S.C. Ligand-protein docking: cancer research at the interface between biology and chemistry. Curr. Med. Chem. 10 (2003) 763-777
-
(2003)
Curr. Med. Chem.
, vol.10
, pp. 763-777
-
-
Glen, R.C.1
Allen, S.C.2
-
29
-
-
33749260698
-
A critical assessment of docking programs and scoring functions
-
Warren G.L., et al. A critical assessment of docking programs and scoring functions. J. Med. Chem. 49 (2006) 5912-5931
-
(2006)
J. Med. Chem.
, vol.49
, pp. 5912-5931
-
-
Warren, G.L.1
-
30
-
-
0035342428
-
Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule
-
Chen Y.Z., and Zhi D.G. Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule. Proteins 43 (2001) 217-226
-
(2001)
Proteins
, vol.43
, pp. 217-226
-
-
Chen, Y.Z.1
Zhi, D.G.2
-
31
-
-
20444369842
-
Rapid computational identification of the targets of protein kinase inhibitors
-
Rockey W.M., and Elcock A.H. Rapid computational identification of the targets of protein kinase inhibitors. J. Med. Chem. 48 (2005) 4138-4152
-
(2005)
J. Med. Chem.
, vol.48
, pp. 4138-4152
-
-
Rockey, W.M.1
Elcock, A.H.2
-
32
-
-
1542286205
-
Recovering the true targets of specific ligands by virtual screening of the protein data bank
-
Paul N., et al. Recovering the true targets of specific ligands by virtual screening of the protein data bank. Proteins 54 (2004) 671-680
-
(2004)
Proteins
, vol.54
, pp. 671-680
-
-
Paul, N.1
-
33
-
-
0346962971
-
Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions
-
Deng Z., et al. Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. J. Med. Chem. 47 (2004) 337-344
-
(2004)
J. Med. Chem.
, vol.47
, pp. 337-344
-
-
Deng, Z.1
-
34
-
-
24144468145
-
Post-high-throughput screening analysis: an empirical compound prioritization scheme
-
Oprea T.I., et al. Post-high-throughput screening analysis: an empirical compound prioritization scheme. J. Biomol. Screen. 10 (2005) 419-426
-
(2005)
J. Biomol. Screen.
, vol.10
, pp. 419-426
-
-
Oprea, T.I.1
-
35
-
-
1842532337
-
Chemogenomics: an emerging strategy for rapid target and drug discovery
-
Bredel M., and Jacoby E. Chemogenomics: an emerging strategy for rapid target and drug discovery. Nat. Rev. Genet. 5 (2004) 262-275
-
(2004)
Nat. Rev. Genet.
, vol.5
, pp. 262-275
-
-
Bredel, M.1
Jacoby, E.2
-
36
-
-
0033969620
-
Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition
-
Jain A.N. Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition. J. Comput. Aid. Mol. Des 14 (2000) 199-213
-
(2000)
J. Comput. Aid. Mol. Des
, vol.14
, pp. 199-213
-
-
Jain, A.N.1
-
37
-
-
1842790495
-
Calculating similarities between biological activities in the MDL drug data report database
-
Sheridan R.P., and Shpungin J. Calculating similarities between biological activities in the MDL drug data report database. J. Chem. Inf. Comput. Sci. 44 (2004) 727-740
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 727-740
-
-
Sheridan, R.P.1
Shpungin, J.2
-
38
-
-
33645409007
-
Assessment of in vitro and in vivo activities in the National Cancer Institute's anticancer screen with respect to chemical structure, target specificity, and mechanism of action
-
Huang R., et al. Assessment of in vitro and in vivo activities in the National Cancer Institute's anticancer screen with respect to chemical structure, target specificity, and mechanism of action. J. Med. Chem. 49 (2006) 1964-1979
-
(2006)
J. Med. Chem.
, vol.49
, pp. 1964-1979
-
-
Huang, R.1
-
39
-
-
27444447278
-
Biospectra analysis: model proteome characterizations for linking molecular structure and biological response
-
Fliri A.F., et al. Biospectra analysis: model proteome characterizations for linking molecular structure and biological response. J. Med. Chem. 48 (2005) 6918-6925
-
(2005)
J. Med. Chem.
, vol.48
, pp. 6918-6925
-
-
Fliri, A.F.1
-
40
-
-
33244457597
-
Evaluating chemical structure similarity as an indicator of cellular growth inhibition
-
Wallqvist A., et al. Evaluating chemical structure similarity as an indicator of cellular growth inhibition. J. Chem. Inf. Model. 46 (2006) 430-437
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 430-437
-
-
Wallqvist, A.1
|