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1
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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, 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. 1997, 23 (1-3), 3-25.
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Lipinski, C.A.1
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2
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0032572816
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A scoring scheme for discriminating between drugs and nondrugs
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Sadowski, J.; Kubinyi, H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 1998, 41 (18), 3325-3329.
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, pp. 3325-3329
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Sadowski, J.1
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3
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0032015361
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Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms
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Gillet, V. J.; Willett, P.; Bradshaw, J. Identification Of Biological Activity Profiles Using Substructural Analysis And Genetic Algorithms. J. Chem. Inf. Comput. Sci. 1998, 38 (2), 165-179.
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, vol.38
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, pp. 165-179
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Gillet, V.J.1
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4
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0001313133
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Developing an inhouse system to support combinatorial chemistry
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Computational Methods for the Analysis of Molecular Diversity
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Gobbi, A.; Poppinger, D.; Rohde, B. Developing an inhouse system to support combinatorial chemistry. Perspect. Drug Discov. Des. 1997, 7/8 (Computational Methods for the Analysis of Molecular Diversity), 131-158.
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Perspect. Drug Discov. Des.
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Gobbi, A.1
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Rohde, B.3
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5
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85034153006
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Walters, P., http://www.daylight.com/meetings/mug99/Walters/index.html.
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Walters, P.1
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6
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85034147684
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Liu, M., http://www.daylight.com/meetings/mug99/Liu/index.html.
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Liu, M.1
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7
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85034149402
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Skillman, A. G., http://www.daylight.com/meetings/mug98/Skillman/ recursivesmarts.html.
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Skillman, A.G.1
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8
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0031472820
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Structure-based selection of building blocks for array synthesis via the World-Wide Web
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Leach, A. R. Structure-based selection of building blocks for array synthesis via the World-Wide Web. J. Mol. Graph. 1997, 15 (3), 158-160.
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, vol.15
, Issue.3
, pp. 158-160
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Leach, A.R.1
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9
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15844383852
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Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties
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Gillet, V. J.; Willett, P.; Bradshaw, J.; Green, D. V. S. Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. J. Chem. Inf. Comput. Sci. 1999, 39 (1), 169-177.
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(1999)
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, vol.39
, Issue.1
, pp. 169-177
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Gillet, V.J.1
Willett, P.2
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Green, D.V.S.4
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10
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84874650992
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Chapter 4. Daylight Chemical Information Systems, Santa Fe
-
Daylight theory manual, Chapter 4. Daylight Chemical Information Systems, Santa Fe, and http://www.daylight.com/dayhtml/doc/theory/ theory.smarts.html.
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Daylight Theory Manual
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11
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85034121998
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-
The Available Chemicals Database is from Molecular Design Ltd., San Leandro, CA
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The Available Chemicals Database is from Molecular Design Ltd., San Leandro, CA.
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-
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12
-
-
0030008667
-
A convenient procedure for the solution phase preparation of 2-aminothiazole combinatorial libraries
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Bailey, N.; Dean, A. W.; Judd, D. B.; Middlemiss, D.; Storer, R.; Watson, S. P. A convenient procedure for the solution phase preparation of 2-aminothiazole combinatorial libraries. Bioorg. Med. Chem. Lett. 1996, 6 (12), 1409-1414.
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, pp. 1409-1414
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Storer, R.5
Watson, S.P.6
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13
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85034142590
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Reaction-centered informatics for combinatorial chemistry
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San Francisco, April 13-17, American Chemical Society: Washington, DC, CINF-064
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Chapman, D. Reaction-centered informatics for combinatorial chemistry. Book of Abstracts, 213th ACS National Meeting, San Francisco, April 13-17, American Chemical Society: Washington, DC, 1997; CINF-064.
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Book of Abstracts, 213th ACS National Meeting
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Chapman, D.1
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14
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84874650992
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Chapter 7. Daylight Chemical Information Systems, Santa Fe
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Daylight theory manual, Chapter 7. Daylight Chemical Information Systems, Santa Fe, and http://www.daylight.com/dayhtml/doc/theory/ theory.rxn.html.
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Daylight Theory Manual
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15
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85034142954
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Delany, J., http://www.daylight.com/meetings/mug97/Delany/rxntk/ projects0.html.
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Delany, J.1
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16
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85034136262
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ISISDraw is available from Molecular Design Ltd., San Leandro, CA
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ISISDraw is available from Molecular Design Ltd., San Leandro, CA.
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17
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85034144422
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-
ChemDraw is available from CambridgeSoft Corp., Cambridge, MA
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ChemDraw is available from CambridgeSoft Corp., Cambridge, MA.
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-
-
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18
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85034139626
-
-
Chime is available from Molecular Design Ltd. and incorporates graphics code written by Roger Sayle
-
Chime is available from Molecular Design Ltd. and incorporates graphics code written by Roger Sayle.
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19
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0001708959
-
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
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Dalby, A.; Nourse, J. G.; Hounshell, W. D.; Gushurst, A. K. I.; Grier, D. L.; Leland, B. A.; Laufer, J. Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 1992, 32 (3), 244-55.
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Grier, D.L.5
Leland, B.A.6
Laufer, J.7
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20
-
-
85034119970
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-
A similar program has been described by Barnard, J., http:// www.daylight.com/meetings/mug99/Barnard/index.html.
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Barnard, J.1
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21
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0021745755
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Functional group contributions to drug-receptor interactions
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Andrews, P. R.; Craik, D. J.; Martin, J. L. Functional group contributions to drug-receptor interactions. J. Med. Chem. 1984, 27 (12), 1648-57. This is a generic binding affinity calculated using a group-additive scheme, with the group contributions being derived from a regression analysis of known drug-receptor affinities.
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, pp. 1648-1657
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oct from structures. Chem. Rev. 1993, 93 (4), 1281-306.
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, Issue.4
, pp. 1281-1306
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85034149226
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The World Drug Index is available from Derwent Information, 14 Great Queen St., London WC2B 5DF, U.K.
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The World Drug Index is available from Derwent Information, 14 Great Queen St., London WC2B 5DF, U.K.
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24
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Parallel-compound synthesis: Methodology for accelerating drug discovery
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Selway, C. N.; Terrett, N. K. Parallel-compound synthesis: methodology for accelerating drug discovery. Bioorg. Med. Chem. 1996, 4 (5), 645-654.
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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. J.; Willett, P.; Bradshaw, J. The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 1997, 37 (4), 731-740.
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Gillet, V.J.1
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26
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85034147913
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unpublished program
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A. Pozzan, unpublished program.
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Pozzan, A.1
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27
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0029873825
-
Versatile Approach to Encoding Combinatorial Organic Syntheses Using Chemically Robust Secondary Amine Tags
-
Ni, Z.-J, Maclean, D.; Holmes, C.; Murphy, M. M.; Ruhland, B.; Jacobs, J. W.; Gordon, E. M.; Gallop, M. A. Versatile Approach to Encoding Combinatorial Organic Syntheses Using Chemically Robust Secondary Amine Tags. J. Med. Chem. 1996, 39, 1601-1608.
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Jacobs, J.W.6
Gordon, E.M.7
Gallop, M.A.8
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28
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85034150624
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Chemspace is available from Molecular Design Ltd., San Leandro, CA
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Chemspace is available from Molecular Design Ltd., San Leandro, CA.
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