-
1
-
-
0036603905
-
Chemical space navigation in lead discovery
-
Oprea T.I. Chemical space navigation in lead discovery. Curr. Opin. Chem. Biol. 6:2002;384-389.
-
(2002)
Curr. Opin. Chem. Biol.
, vol.6
, pp. 384-389
-
-
Oprea, T.I.1
-
2
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski C.A., Lombardo F., Dominy B.W., Feeney P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 23:1997;3-25.
-
(1997)
Adv. Drug Deliv. Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
3
-
-
0036589304
-
Recent advances in molecular diversity
-
Waller C.L. Recent advances in molecular diversity. J. Comput. Aided Mol. Design. 16:2002;299-300.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 299-300
-
-
Waller, C.L.1
-
5
-
-
0036589285
-
Current trends in lead discovery: Are we looking for the appropriate properties?
-
An update of the original paper [4] describing the differences between leads and drugs. Includes an analysis of property distribution in lead, drugs and compounds currently in clinical trials
-
Oprea T.I. Current trends in lead discovery: are we looking for the appropriate properties? J. Comput. Aided Mol. Design. 16:2002;371-380 An update of the original paper [4] describing the differences between leads and drugs. Includes an analysis of property distribution in lead, drugs and compounds currently in clinical trials.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 371-380
-
-
Oprea, T.I.1
-
6
-
-
0036654725
-
Guiding molecules towards drug-likeness
-
Comprehensive review of methods to determine drug-likeness
-
Egan W.J., Walters W.P., Murko M.A. Guiding molecules towards drug-likeness. Curr. Opin. Drug Discov. Devel. 5:2002;540-549 Comprehensive review of methods to determine drug-likeness.
-
(2002)
Curr. Opin. Drug Discov. Devel.
, vol.5
, pp. 540-549
-
-
Egan, W.J.1
Walters, W.P.2
Murko, M.A.3
-
7
-
-
0037079606
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Statistical design and application to combinatorial chemistry
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Rose S. Statistical design and application to combinatorial chemistry. Drug Discov. Today. 7:2002;133-138.
-
(2002)
Drug Discov. Today
, vol.7
, pp. 133-138
-
-
Rose, S.1
-
8
-
-
0034074354
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Functional diversity of compound libraries
-
Gorse D., Lahana R. Functional diversity of compound libraries. Curr. Opin. Chem. Biol. 4:2000;287-294.
-
(2000)
Curr. Opin. Chem. Biol.
, vol.4
, pp. 287-294
-
-
Gorse, D.1
Lahana, R.2
-
9
-
-
0036589464
-
Reactant- and product-based approaches to the design of combinatorial libraries
-
Gillet V. Reactant- and product-based approaches to the design of combinatorial libraries. J. Comput. Aided Mol. Design. 16:2002;371-380.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 371-380
-
-
Gillet, V.1
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10
-
-
0036489455
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Combinatorial library design using a multiobjective genetic algorithm
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Interesting new method for the multiobjective optimisation of library designs
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Gillet V., Khatib W., Willett P., Fleming P.J., Green D.V.S. Combinatorial library design using a multiobjective genetic algorithm. J. Chem. Inf. Comput. Sci. 42:2002;375-385 Interesting new method for the multiobjective optimisation of library designs.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 375-385
-
-
Gillet, V.1
Khatib, W.2
Willett, P.3
Fleming, P.J.4
Green, D.V.S.5
-
12
-
-
0036589284
-
Multiobjective optimization of combinatorial libraries
-
Agrafiotis D.K. Multiobjective optimization of combinatorial libraries. J. Comput. Aided Mol. Design. 16:2002;335-356.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 335-356
-
-
Agrafiotis, D.K.1
-
13
-
-
0036579858
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Predictive array design. A method for sampling combinatorial chemistry library space
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Lipkin M.L., Rose V.S., Wood J. Predictive array design. A method for sampling combinatorial chemistry library space. SAR QSAR Environ. Res. 13:2002;425-432.
-
(2002)
SAR QSAR Environ. Res.
, vol.13
, pp. 425-432
-
-
Lipkin, M.L.1
Rose, V.S.2
Wood, J.3
-
14
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0036708533
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A factorial design to optimize cell-based drug discovery analysis
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Useful, novel approach to increase the effectiveness and application of cell-based diversity measures for sampling multivariate space
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Yi B., Hughes-Oliver J.M., Zhu L., Young S.S. A factorial design to optimize cell-based drug discovery analysis. J. Chem. Inf. Comput. Sci. 42:2002;1221-1229 Useful, novel approach to increase the effectiveness and application of cell-based diversity measures for sampling multivariate space.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1221-1229
-
-
Yi, B.1
Hughes-Oliver, J.M.2
Zhu, L.3
Young, S.S.4
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16
-
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0036432333
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A fractal approach for selecting an appropriate bin size for cell-based diversity estimation
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Agrafiotis D.K., Rassokhin D.N. A fractal approach for selecting an appropriate bin size for cell-based diversity estimation. J. Chem. Inf. Comput. Sci. 42:2002;117-122.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 117-122
-
-
Agrafiotis, D.K.1
Rassokhin, D.N.2
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17
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0036628566
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Median partitioning: A novel method for the selection of representative subsets from large compound pools
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Godden J.W., Xue L., Kitchen D.B., Stahura F.L., Schermerhorn E.J., Bajorath J. Median partitioning: a novel method for the selection of representative subsets from large compound pools. J. Chem. Inf. Comput. Sci. 42:2002;885-893.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 885-893
-
-
Godden, J.W.1
Xue, L.2
Kitchen, D.B.3
Stahura, F.L.4
Schermerhorn, E.J.5
Bajorath, J.6
-
18
-
-
0036708538
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Classification of biologically active compounds by median partitioning
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Godden J.W., Xue L., Bajorath J. Classification of biologically active compounds by median partitioning. J. Chem. Inf. Comput. Sci. 42:2002;1263-1269.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1263-1269
-
-
Godden, J.W.1
Xue, L.2
Bajorath, J.3
-
19
-
-
0037208311
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Recursive median partitioning for virtual screening of large databases
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Godden J.W., Furr J.R., Bajorath J. Recursive median partitioning for virtual screening of large databases. J. Chem. Inf. Comput. Sci. 43:2003;182-188.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 182-188
-
-
Godden, J.W.1
Furr, J.R.2
Bajorath, J.3
-
21
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-
0036628554
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Chemical information based scaling of molecular descriptors: A universal chemical scale for library design and analysis
-
Tounge B.A., Pfahler L.B., Reynolds C.H. Chemical information based scaling of molecular descriptors: a universal chemical scale for library design and analysis. J. Chem. Inf. Comput. Sci. 42:2002;879-884.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 879-884
-
-
Tounge, B.A.1
Pfahler, L.B.2
Reynolds, C.H.3
-
22
-
-
85031153021
-
-
National Cancer Institute: On the World Wide Web URL: http://cactus.nci.nih.gov/ncidb2/download.html .
-
-
-
-
23
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0036589331
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Filtering databases and chemical libraries
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Useful review on filtering databases during the library design process
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Charifson P.S., Walters W.P. Filtering databases and chemical libraries. J. Comput. Aided Mol. Design. 16:2002;311-323 Useful review on filtering databases during the library design process.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 311-323
-
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Charifson, P.S.1
Walters, W.P.2
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24
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0037364162
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ADMET in silico modelling: Towards prediction paradise?
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Excellent review of state-of-the-art ADMET prediction and a vision of the future
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Van de Waterbeemd H., Gifford E. ADMET in silico modelling: towards prediction paradise? Nat. Rev. Drug Discov. 2:2003;192-204 Excellent review of state-of-the-art ADMET prediction and a vision of the future.
-
(2003)
Nat. Rev. Drug Discov.
, vol.2
, pp. 192-204
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Van de Waterbeemd, H.1
Gifford, E.2
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26
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0037082199
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The emerging importance of predictive ADME simulation in drug discovery
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Puts the complexity of the problem of ADMET prediction into perspective
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Beresford A.P., Selick H.E., Tarbit M.H. The emerging importance of predictive ADME simulation in drug discovery. Drug Discov. Today. 7:2002;109-116 Puts the complexity of the problem of ADMET prediction into perspective.
-
(2002)
Drug Discov. Today
, vol.7
, pp. 109-116
-
-
Beresford, A.P.1
Selick, H.E.2
Tarbit, M.H.3
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28
-
-
0036589312
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An overview of diversity represented in commercially-available databases
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Bradley M.P. An overview of diversity represented in commercially-available databases. J. Comput. Aided Mol. Design. 16:2002;301-309.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 301-309
-
-
Bradley, M.P.1
-
29
-
-
0035821596
-
Simple selection criteria for drug-like chemical matter
-
Muegge I., Heald S.L., Brittelli D. Simple selection criteria for drug-like chemical matter. J. Med. Chem. 44:2001;1841-1846.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 1841-1846
-
-
Muegge, I.1
Heald, S.L.2
Brittelli, D.3
-
30
-
-
0032572819
-
Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules
-
Ajay Walters W.P., Murcko M.A. Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules. J. Med. Chem. 41:1998;3314-3324.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3314-3324
-
-
Ajay Walters, W.P.1
Murcko, M.A.2
-
32
-
-
0037522306
-
The design of screening libraries targeted at G-protein coupled receptors
-
in press
-
Crossley R: The design of screening libraries targeted at G-protein coupled receptors. Curr Top Med Chem 2003, in press.
-
(2003)
Curr Top Med Chem
-
-
Crossley, R.1
-
34
-
-
0036010705
-
Coupling structure-based design with combinatorial chemistry: Application of active site derived pharmacophores with informative library design
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Eksterowicz J.E., Evensen E., Lemmen C., Brady G.P., Lanctot J.K., Bradley E.K., Saiah E., Robinson L.A., Grootenhuis P.D.J., Blaney J.M. Coupling structure-based design with combinatorial chemistry: application of active site derived pharmacophores with informative library design. J. Mol. Graph Model. 20:2002;469-477.
-
(2002)
J. Mol. Graph Model
, vol.20
, pp. 469-477
-
-
Eksterowicz, J.E.1
Evensen, E.2
Lemmen, C.3
Brady, G.P.4
Lanctot, J.K.5
Bradley, E.K.6
Saiah, E.7
Robinson, L.A.8
Grootenhuis, P.D.J.9
Blaney, J.M.10
-
35
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0036628560
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An ontology for pharmaceutical ligands and its application for in silico screening and library design
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An important application linking information from bioinformatics with chemical (drug) structure to facilitate biologically focused library design
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Schuffenhauer A., Zimmermann J., Stoop R., van der Vyver J.-J., Lecchini S., Jacoby E. An ontology for pharmaceutical ligands and its application for in silico screening and library design. J. Chem. Inf. Comput. Sci. 42:2002;947-955 An important application linking information from bioinformatics with chemical (drug) structure to facilitate biologically focused library design.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 947-955
-
-
Schuffenhauer, A.1
Zimmermann, J.2
Stoop, R.3
Van der Vyver, J.-J.4
Lecchini, S.5
Jacoby, E.6
-
36
-
-
0035865951
-
Design, docking and evaluation of multiple libraries against multiple targets
-
Lamb M.L., Burdick K.W., Toba S., Young M.M., Skillman A.G., Zou X., Arnold J.R., Kuntz I.D. Design, docking and evaluation of multiple libraries against multiple targets. Proteins Struct. Funct. Genet. 42:2001;296-318.
-
(2001)
Proteins Struct. Funct. Genet.
, vol.42
, pp. 296-318
-
-
Lamb, M.L.1
Burdick, K.W.2
Toba, S.3
Young, M.M.4
Skillman, A.G.5
Zou, X.6
Arnold, J.R.7
Kuntz, I.D.8
-
37
-
-
0034741975
-
Virtual screening of combinatorial libraries across a gene family: In search of inhibitors of Giardia lambia guanine phosphoribosyltransferase
-
Aronov A.M., Mungala N.R., Kuntz I.D., Wang C.C. Virtual screening of combinatorial libraries across a gene family: In search of inhibitors of Giardia lambia guanine phosphoribosyltransferase. Antimicrob. Agents Chemother. 45:2001;2571-2576.
-
(2001)
Antimicrob. Agents Chemother.
, vol.45
, pp. 2571-2576
-
-
Aronov, A.M.1
Mungala, N.R.2
Kuntz, I.D.3
Wang, C.C.4
-
38
-
-
0036991299
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Scaffold searching: Automated identification of similar ring systems for the design of combinatorial libraries
-
Bohl M., Dunbar J., Gifford E.M., Heritage T., Wild D.J., Willett P., Wilton D.J. Scaffold searching: Automated identification of similar ring systems for the design of combinatorial libraries. Quant. Struct. Act Relatsh. 21:2002;590-597.
-
(2002)
Quant. Struct. Act Relatsh.
, vol.21
, pp. 590-597
-
-
Bohl, M.1
Dunbar, J.2
Gifford, E.M.3
Heritage, T.4
Wild, D.J.5
Willett, P.6
Wilton, D.J.7
-
40
-
-
0037859858
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Target-class focused libraries and kinase inhibitor discovery: A successful application of chemogenomic principles
-
in press
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Birault V, Harris CJ: Target-class focused libraries and kinase inhibitor discovery: a successful application of chemogenomic principles. Curr Opin Drug Discov Dev 2003, in press.
-
(2003)
Curr Opin Drug Discov Dev
-
-
Birault, V.1
Harris, C.J.2
-
41
-
-
0036827077
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Property-based design of GPCR-targeted library
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This article presents an excellent account demonstrating the application of neural networks to distinguish between drugs that act on GPCRs versus those that act on other targets. This paper goes beyond the drug versus non-drug classification schemes and demonstrates that it is indeed possible to train neural networks to successfully identify GPCR-targeted small-molecule drugs
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Balakin K.V., Tkachenko S.E., Lang S.A., Okun I., Ivashchenko A.A., Savchuk N.P. Property-based design of GPCR-targeted library. J. Chem. Inf. Comput. Sci. 42:2002;1332-1342 This article presents an excellent account demonstrating the application of neural networks to distinguish between drugs that act on GPCRs versus those that act on other targets. This paper goes beyond the drug versus non-drug classification schemes and demonstrates that it is indeed possible to train neural networks to successfully identify GPCR-targeted small-molecule drugs.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1332-1342
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-
Balakin, K.V.1
Tkachenko, S.E.2
Lang, S.A.3
Okun, I.4
Ivashchenko, A.A.5
Savchuk, N.P.6
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42
-
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0036708537
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Selecting screening candidates for kinase and G-protein coupled receptor targets using neural networks
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•], this article develops on the idea of the use of neural networks to identify protein-family specific drugs. However this goes further, by successfully demonstrating that it is possible to train networks to distinguish between multiple families, exemplified with kinases, class A rhodopsin-like amine GPCRs and class A rhodopsin-like peptide-binding GPCRs
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•], this article develops on the idea of the use of neural networks to identify protein-family specific drugs. However this goes further, by successfully demonstrating that it is possible to train networks to distinguish between multiple families, exemplified with kinases, class A rhodopsin-like amine GPCRs and class A rhodopsin-like peptide-binding GPCRs.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1256-1262
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Manallack, D.T.1
Pitt, W.R.2
Gancia, E.3
Montana, J.G.4
Livingstone, D.J.5
Ford, M.G.6
Whitley, D.C.7
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43
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0037020329
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Drug design strategies for targeting G-protein-coupled receptors
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The authors provide a good overview of the state of the art in GPCR ligand design. In particular, they give a good account of evidence in favour of the concept of 'privileged substructures' within GPCR ligands. This is illustrated with a commentary on a recent study, where 20 000 known GPCR ligands were cleaved into their fragments using the RECAP algorithm. Fragments were then ranked according to their occurrence in ligands modulating multiple GPCR targets. For example, the 4-phenyl-piperazine was present in 32 compounds that acted on 13 different GPCRs (presumably aminergics)
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Klabunde T., Hessler G. Drug design strategies for targeting G-protein-coupled receptors. ChemBioChem. 3:2002;928-944 The authors provide a good overview of the state of the art in GPCR ligand design. In particular, they give a good account of evidence in favour of the concept of 'privileged substructures' within GPCR ligands. This is illustrated with a commentary on a recent study, where 20 000 known GPCR ligands were cleaved into their fragments using the RECAP algorithm. Fragments were then ranked according to their occurrence in ligands modulating multiple GPCR targets. For example, the 4-phenyl-piperazine was present in 32 compounds that acted on 13 different GPCRs (presumably aminergics).
-
(2002)
ChemBioChem
, vol.3
, pp. 928-944
-
-
Klabunde, T.1
Hessler, G.2
-
44
-
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0032058905
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RECAP - retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful application in combinatorial chemistry
-
Lewell X.Q., Judd D.B., Watson S.P., Hann M.M. RECAP - retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful application in combinatorial chemistry. J. Chem. Inf. Comput. Sci. 38:1998;511-522.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 511-522
-
-
Lewell, X.Q.1
Judd, D.B.2
Watson, S.P.3
Hann, M.M.4
-
45
-
-
0037208308
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Property distributions: Differences between drugs, natural products and molecules for combinatorial chemistry
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Comprehensive analysis of the differences in properties between natural products, drugs and combinatorial libraries, the results of which can be applied to design in more natural-product-like features to combinatorial libraries
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Feher M., Schmidt J.M. Property distributions: differences between drugs, natural products and molecules for combinatorial chemistry. J. Chem. Inf. Comput. Sci. 43:2003;218-227 Comprehensive analysis of the differences in properties between natural products, drugs and combinatorial libraries, the results of which can be applied to design in more natural-product-like features to combinatorial libraries.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 218-227
-
-
Feher, M.1
Schmidt, J.M.2
-
46
-
-
0035347869
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Scaffold architecture and pharmacophoric properties of natural products and trade drugs: Application in the design of natural product-based combinatorial libraries
-
Lee M.-L., Schneider G. Scaffold architecture and pharmacophoric properties of natural products and trade drugs: application in the design of natural product-based combinatorial libraries. J. Comb. Chem. 3:2001;284-289.
-
(2001)
J. Comb. Chem.
, vol.3
, pp. 284-289
-
-
Lee, M.-L.1
Schneider, G.2
-
47
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85031155774
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InterbioScreen Ltd. on http://www.ibscreen.com .
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-
-
48
-
-
0036589465
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Cheminformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries
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Bajorath J. Cheminformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries. J. Comput. Aided Mol. Design. 16:2002;431-439.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 431-439
-
-
Bajorath, J.1
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49
-
-
0036589386
-
Exploring privileged structures: The combinatorial synthesis of cyclic peptides
-
Horton D.A., Bourne G.T., Smythe M.L. Exploring privileged structures: the combinatorial synthesis of cyclic peptides. J. Comput. Aided Mol. Design. 16:2002;415-430.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 415-430
-
-
Horton, D.A.1
Bourne, G.T.2
Smythe, M.L.3
-
50
-
-
0036678994
-
20/20 Vision: A brave new world of drug development
-
August
-
Anderson RJ: 20/20 vision: a brave new world of drug development. Curr Drug Discov 2002, August:25-29.
-
(2002)
Curr Drug Discov
, pp. 25-29
-
-
Anderson, R.J.1
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