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1
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0000242652
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Chemoinformatics: What is it and how does it impact drug discovery
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Brown FK: Chemoinformatics: What is it and how does it impact drug discovery. Annu Rep Med Chem 1998, 33:375-384. This is the only Scifinder reference to Chemoinformatics indicating its recent appearance as a term.
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(1998)
Annu Rep Med Chem
, vol.33
, pp. 375-384
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Brown, F.K.1
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2
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0642301503
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Challenges and prospects for computational aids to molecular diversity
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Martin YC: Challenges and prospects for computational aids to molecular diversity. Perspect Drug Discov Des 1997, 7/8:159-172.
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(1997)
Perspect Drug Discov Des
, vol.7-8
, pp. 159-172
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Martin, Y.C.1
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3
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0009623972
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Golden anniversary of the ACS division of chemical information
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American Chemical Society: Golden anniversary of the ACS division of chemical information. J Chem Inform Comput Sci 1998, 38:949-1030. The fact that this is the 50th anniversary of the Chemical Information section of the ACS indicates that Chemoinformatics is certainly an old problem!
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(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 949-1030
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4
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0009620663
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ACS symposium on chemical diversity
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American Chemical Society: ACS symposium on chemical diversity. J Chem Inform Comput Sci 1999, 39:1-177.
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(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 1-177
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5
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0000166488
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Similarity and dissimilarity. A medicinal chemists view
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Kubinyi H: Similarity and dissimilarity. A medicinal chemists view. Perspect Drug Discov Des 1998, 9-11:225-252.
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(1998)
Perspect Drug Discov Des
, vol.9-11
, pp. 225-252
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Kubinyi, H.1
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9
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5344244908
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Chemical similarity searching
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Willett R Barnard JM, Downs GM: Chemical similarity searching. J Chem Inform Comput Sci 1998, 38:983-996. This paper covers the concepts of substructure searching and similarity searching in chemical databases.
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(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 983-996
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Willett, R.1
Barnard, J.M.2
Downs, G.M.3
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11
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0032149905
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Feature trees: A new molecular similarity measure based on tree matching
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Rarey M, Dixon JS: Feature trees: A new molecular similarity measure based on tree matching. J Comput Aided Mol Des 1998, 12:471-490.
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(1998)
J Comput Aided Mol Des
, vol.12
, pp. 471-490
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Rarey, M.1
Dixon, J.S.2
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12
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0001202274
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Explicit calculation of 3D molecular similarity
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Good AC, Richards WG: Explicit calculation of 3D molecular similarity. Perspect Drug Discov Des 1998, 9-11:321-338. This is a useful review of the status of three-dimensional molecular similarity concepts.
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(1998)
Perspect Drug Discov Des
, vol.9-11
, pp. 321-338
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Good, A.C.1
Richards, W.G.2
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13
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0032632418
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Molecular diversity and representativity in chemical databases
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Bayada DM, Hamersma H, van Geerestein VJ: Molecular diversity and representativity in chemical databases. J Chem Inform Comput Sci 1999, 39:1-10. This work utilised the BCI implementation of Ward's clustering (Barnard Chemical Information Ltd, URL http://www.bci1.demon.co.uk/index.html).
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(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 1-10
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Bayada, D.M.1
Hamersma, H.2
Van Geerestein, V.J.3
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14
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0001738878
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Chemistry space metrics in diversity analysis, library design, and compound selection
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Menard PR, Mason JS, Morize I, Bauerschmidt S: Chemistry space metrics in diversity analysis, library design, and compound selection. J Chem Inform Comput Sci 1998, 38:1204-1213.
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(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 1204-1213
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Menard, P.R.1
Mason, J.S.2
Morize, I.3
Bauerschmidt, S.4
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15
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15844383852
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Selecting combinatorial libraries to optimize diversity and physical properties
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Gillet VJ, Willett P, Bradshaw J, Green DVS: Selecting combinatorial libraries to optimize diversity and physical properties. J Chem Inform Comput Sci 1999, 39:169-177.
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(1999)
J Chem Inform Comput Sci
, vol.39
, pp. 169-177
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Gillet, V.J.1
Willett, P.2
Bradshaw, J.3
Green, D.V.S.4
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16
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0030815955
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Designing combinatorial library mixtures using a genetic algorithm
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Brown RD, Martin YC: Designing combinatorial library mixtures using a genetic algorithm. J Med Chem 1997, 40:2304-2313.
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(1997)
J Med Chem
, vol.40
, pp. 2304-2313
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Brown, R.D.1
Martin, Y.C.2
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17
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0001252512
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Virtual compound libraries: A new approach to decision making in molecular discovery research
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Cramer RD, Patterson DE, Clark RDD, Soltanshahi F, Lawless MS: Virtual compound libraries: A new approach to decision making in molecular discovery research. J Chem Inform Comput Sci 1998, 38:1010-1023.
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(1998)
J Chem Inform Comput Sci
, vol.38
, pp. 1010-1023
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Cramer, R.D.1
Patterson, D.E.2
Clark, R.D.D.3
Soltanshahi, F.4
Lawless, M.S.5
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18
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0344603645
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Approaches to the design of combinatorial libraries
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DRewry D, Young S: Approaches to the design of combinatorial libraries. Chemomet Intell Lab Sys 1999, 48:1-20.
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(1999)
Chemomet Intell Lab Sys
, vol.48
, pp. 1-20
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Drewry, D.1
Young, S.2
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19
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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 applications in combinatorial chemistry
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Lewell XQ, JuDD D, WatSon S, Hann M: Recap-retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J Chem Inf Comput Sci 1998, 38:511-522.
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(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 511-522
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Lewell, X.Q.1
Judd, D.2
Watson, S.3
Hann, M.4
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20
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0000528756
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The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries
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Gillet V, Willett P, Bradshaw J: The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries. J Chem Inform Comput Sci 1997, 37:731-740.
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(1997)
J Chem Inform Comput Sci
, vol.37
, pp. 731-740
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Gillet, V.1
Willett, P.2
Bradshaw, J.3
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21
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85030370437
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Daylight Chemical Information Systems Inc. on the World Wide Web
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Daylight Chemical Information Systems Inc. on the World Wide Web, URL http://www.daylight.com/
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22
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85030360187
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Afferent Systems Inc. on the World Wide Web
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Afferent Systems Inc. on the World Wide Web, URL http://www.afferent.com/
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23
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85030369024
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Molecular Design Limited, Information Systems Inc. on the World Wide Web
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Molecular Design Limited, Information Systems Inc. on the World Wide Web, URL http://www.MDLi.com/tech/centrallib.html/
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24
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85030363011
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Tripos, Inc. on the World Wide Web
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Tripos, Inc. on the World Wide Web, URL http://www.tripos.com/
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25
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85030362193
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Synopsys Scientific Systems on the World Wide Web
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Synopsys Scientific Systems on the World Wide Web, URL http://www.synopsys.co.uk/
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26
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0000128084
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Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors
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Chen X, Rusinko A, Young SS: Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors. J Chem Inform Comput Sci 1998, 38:1054-1062.
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J Chem Inform Comput Sci
, vol.38
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Chen, X.1
Rusinko, A.2
Young, S.S.3
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27
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85030368986
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Molecular Simulations Inc. on the World Wide Web
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Molecular Simulations Inc. on the World Wide Web, URL http://www.msi.com
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28
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0000532520
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The application of chemical multipurpose internet mail extensions (chemical MIME). Internet standards to electronic mail and World Wide Web information exchange
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Rzepa HS, Murray-Rust P, Whitaker BJ: The application of chemical multipurpose internet mail extensions (chemical MIME). Internet standards to electronic mail and World Wide Web information exchange. J Chem Inform Comput Sci 1998, 38:976-982.
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(1998)
J Chem Inform Comput Sci
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Rzepa, H.S.1
Murray-Rust, P.2
Whitaker, B.J.3
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29
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85030368363
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Cherwell Scientific Publishing Ltd. on the World Wide Web
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Cherwell Scientific Publishing Ltd. on the World Wide Web, URL http://www.cherwell.com/
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30
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85030369585
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Chemical Computing Group Inc. on the World Wide Web
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Chemical Computing Group Inc. on the World Wide Web, URL http://www.chemcomp.com/
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31
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85030364943
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Spotfire Inc. on the World Wide Web
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Spotfire Inc. on the World Wide Web, URL http://www.spotfire.com/
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32
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85030365536
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Partek Inc. on the World Wide Web
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Partek Inc. on the World Wide Web, URL http://www.partek.com/
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33
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85030367835
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Oxford Molecular Group on the World Wide Web
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Oxford Molecular Group on the World Wide Web, URL http://www.oxmol.co.uk/
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34
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0032161039
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Computational chemistry on commodity-type computers
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Nicklaus MC, Williams RW, BIenfait B, Billings ES, Hodoscek M: Computational chemistry on commodity-type computers. J Chem Inform Comput Sci 1998, 38:893-905.
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(1998)
J Chem Inform Comput Sci
, vol.38
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Nicklaus, M.C.1
Williams, R.W.2
Bienfait, B.3
Billings, E.S.4
Hodoscek, M.5
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35
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0031024171
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Lipinski CA, Lombardo F, Dominy BW, Feeney PJ: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 1997, 23:3-25.
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(1997)
Adv Drug Deliv Rev
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Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
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