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Strategies to support drug discovery through integration of systems and data
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DOI 10.1016/j.drudis.2007.06.007, PII S1359644607002541
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Waller, C. L.; Shah, A.; Nolte, M. Strategies to support drug discovery through integration of systems and data. Drug Discovery Today 2007, 12, 634-639. (Pubitemid 47243705)
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Waller, C.L.1
Shah, A.2
Nolte, M.3
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2
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37249040924
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Advanced biological and chemical discovery (ABCD): Centralizing discovery knowledge in an inherently decentralized world
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Agrafiotis, D. K.; Alex, S.; Dai, H.; Derkinderen, A.; Farnum, M.; Gates, P.; Izrailev, S.; Jaeger, E. P.; Konstant, P.; Leung, A.; Lobanov, V. S.; Marichal, P.; Martin, D.; Rassokhin, D. N.; Shemanarev, M.; Skalkin, A.; Stong, J.; Tabruyn, T.; Vermeiren, M.; Wan, J.; Xu, X. Y.; Yao, X. Advanced biological and chemical discovery (ABCD): centralizing discovery knowledge in an inherently decentralized world. J. Chem. Inf. Model. 2007. 47, 1999-2014.
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Agrafiotis, D.K.1
Alex, S.2
Dai, H.3
Derkinderen, A.4
Farnum, M.5
Gates, P.6
Izrailev, S.7
Jaeger, E.P.8
Konstant, P.9
Leung, A.10
Lobanov, V.S.11
Marichal, P.12
Martin, D.13
Rassokhin, D.N.14
Shemanarev, M.15
Skalkin, A.16
Stong, J.17
Tabruyn, T.18
Vermeiren, M.19
Wan, J.20
Xu, X.Y.21
Yao, X.22
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65249170905
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An entirely in-house developed drug discovery informatics system
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Sander, T.; Freyss, J.; von Korff, M.; Reich, J. R.; Rufener, C. OSIRIS, an entirely in-house developed drug discovery informatics system. J. Chem. Inf. Model 2009, 49, 232-246.
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Sander, T.1
Freyss, J.2
Von Korff, M.3
Reich, J.R.4
Osiris, R.C.5
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73349085861
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Presented at the UK-QSAR and ChemoInformatics Group Meeting, (accessedJune18 May 14, 2009.
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Robb, G. Hypothesis-driven drug design using wiki-based collaborative tools. Presented at the UK-QSAR and ChemoInformatics Group Meeting, May 14, 2009. http://www.documentarea.com/qsar/Grobb-Ukqsar-May09.pdf (accessed June 18, 2009).
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Hypothesis-driven Drug Design Using Wiki-based Collaborative Tools
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Robb, G.1
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69549127849
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"OnePoint" - Combining OneNote and SharePoint to facilitate knowledge-transfer
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Barber, C. G.; Gardner, B.; Haque, N. "OnePoint" - Combining OneNote and SharePoint to facilitate knowledge-transfer. Drug Discovery Today 2009, 14, 845-850.
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Barber, C.G.1
Gardner, B.2
Haque, N.3
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6
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All chemical structures appearing in this paper have been previously disclosed in one or more of the following publications
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All chemical structures appearing in this paper have been previously disclosed in one or more of the following publications:
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7
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13444266910
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Synthesis and biological evaluation of the 1,5-diarylpyrazole class of cyclooxygenase-2 inhibitors: Identification of 4-[5-(4-methylphenyl)-3- (trifluoromethyl)-lH-pyrazol-l-vl]benzenesulfonamide (SC-58635, CeIecoxib)
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(a) Penning, T. D.; Talley, J. J.; Bertenshaw, S. R.; Carter, J. S.; Collins, P. W.; Docter, S.; Graneto, M. J.; Lee, L. F.; Malecha, J. W.; Miyashiro, J. M.; Rogers, R. S.; Rogier, D. J.; Yu, S. S.; Anderson, G. D.; Burton, E. G.; Cogburn, J. N.; Gregory, S. A.; Koboldt, C. M.; Perkins, W. E.; Seibert, K.; Veenhuizen, A. W.; Zhang, Y. Y.; Isakson, P. C. Synthesis and biological evaluation of the 1,5-diarylpyrazole class of cyclooxygenase-2 inhibitors: identification of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-lH- pyrazol-l-vl]benzenesulfonamide (SC-58635, CeIecoxib). J. Med. Chem. 1997, 40, 1347-1365.
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Penning, T.D.1
Talley, J.J.2
Bertenshaw, S.R.3
Carter, J.S.4
Collins, P.W.5
Docter, S.6
Graneto, M.J.7
Lee, L.F.8
Malecha, J.W.9
Miyashiro, J.M.10
Rogers, R.S.11
Rogier, D.J.12
Yu, S.S.13
Anderson, G.D.14
Burton, E.G.15
Cogburn, J.N.16
Gregory, S.A.17
Koboldt, C.M.18
Perkins, W.E.19
Seibert, K.20
Veenhuizen, A.W.21
Zhang, Y.Y.22
Isakson, P.C.23
more..
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73349133980
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U.S. Patent 5, Nov 14
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(b) Talley, J. J.; Penning, T. D.; Collins, P. W.; Rogier, D. J., Jr.: Malecha, J. W.; Miyashiro, J. M.; Bertenshaw, S. R.; Khanna, I. K.; Graneto, M. J.; Rogers, R. S.; Carter. J. S. Substituted pyrazolyl benzenesulfonamides. U.S. Patent 5,466,823, Nov 14, 1995.
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Substituted Pyrazolyl Benzenesulfonamides
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Talley, J.J.1
Penning, T.D.2
Collins, P.W.3
Rogier Jr., D.J.4
Malecha, J.W.5
Miyashiro, J.M.6
Bertenshaw, S.R.7
Khanna, I.K.8
Graneto, M.J.9
Rogers, R.S.10
Carter, J.S.11
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9
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73349096241
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note
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All assay data appearing in the figures was randomly generated. All text appearing in the hypothesis, knowledge, notes, design criteria, measure of success and other such areas in the figures are for illustration purposes only and are not intended to reflect the properties of the molecules shown therein. The authors of this work played no role in the discovery or development of Celebrex or its analogues.
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73349087448
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The pivot table process described herein has been presented in preliminary form previously: Klug-McLeod, J. Data integration to facilitate project team decision making. Presented at (a) the Accelrys Science Forums 2009, Boston, MA, June 9, 2009
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The pivot table process described herein has been presented in preliminary form previously: Klug-McLeod, J. Data integration to facilitate project team decision making. Presented at (a) the Accelrys Science Forums 2009, Boston, MA, June 9, 2009,
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11
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73349111555
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the Massachusetts Biotechnology Council, Cambridge, MA, April 2, 2009, and
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(b) the Massachusetts Biotechnology Council, Cambridge, MA, April 2, 2009, and
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the 2009 Accelrys User Group Meeting 2009, February
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(c) the 2009 Accelrys User Group Meeting 2009, February 19, 2009.
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, vol.19
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73349100612
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Pipeline Pilot, versions 6.1, 7.0, and 7.5; Accelrys, Inc.: San Diego, CA, 2006, 2008, and 2009, respectively.
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Pipeline Pilot, versions 6.1, 7.0, and 7.5; Accelrys, Inc.: San Diego, CA, 2006, 2008, and 2009, respectively.
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15
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1942453243
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Ligand efficiency: A useful metric for lead selection
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DOI 10.1016/S1359-6446(04)03069-7, PII S1359644604030697
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Hopkins, A. L.; Groom, C. R.; Alex, A. Ligand efficiency: a useful metric for lead selection. Drug Discovery Today 2004, 9, 430-431. (Pubitemid 38510559)
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Drug Discovery Today
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Hopkins, A.L.1
Groom, C.R.2
Alex, A.3
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73349101357
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Spotfire DecisionSite, version 9.0: TlBCO Software Inc.: Palo Alto, CA, 2007.
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Spotfire DecisionSite, version 9.0: TlBCO Software Inc.: Palo Alto, CA, 2007.
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17
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73349140793
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ISIS/Draw, version 2.4: Symyx Technologies Inc.: Sunnyvale, CA, 2001.
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ISIS/Draw, version 2.4: Symyx Technologies Inc.: Sunnyvale, CA, 2001.
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18
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73349125729
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Enabling HTS hit follow up via chemo informatics, file enrichment, and outsourcing
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May 9, 2006.
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Smith, G. F. Enabling HTS hit follow up via chemo informatics, file enrichment, and outsourcing. Presented at the Royal Society of Chemistry High Throughput Medicinal Chemistry II Symposium, May 9, 2006. htto://www. mmsconferencing.com/pdf/htmc/g.smith.pdf (accessed March 19, 2009).
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The Royal Society of Chemistry High Throughput Medicinal Chemistry II Symposium
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Smith, G.F.1
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73349136556
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A structure is considered "unique" if it represents a novel stereoisomer, tautomer, or ionization state of a previously registered compound. Mixtures of stereoisomers (typically racemic mixtures of enantiomers) are also considered distinct from the individual stereoisomers themselves. The fact that tautomeric forms are considered distinct is seen as a limitation and will be addressed in a future version of the VCP.
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A structure is considered "unique" if it represents a novel stereoisomer, tautomer, or ionization state of a previously registered compound. Mixtures of stereoisomers (typically racemic mixtures of enantiomers) are also considered distinct from the individual stereoisomers themselves. The fact that tautomeric forms are considered distinct is seen as a limitation and will be addressed in a future version of the VCP.
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20
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73349089890
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Accord Chemistry Cartridge, version 7.0; Accelrys, Inc.: San Diego. CA, 2008.
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Accord Chemistry Cartridge, version 7.0; Accelrys, Inc.: San Diego. CA, 2008.
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21
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73349105859
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The current implementation attempts to match VCP and ADP molecules by comparison of the Pipeline Pilot CANONICAL SMILES representations of the parent fragments (non-salt forms). Unfortunately, this method may fail to match molecules with multiple chiral centers and/or multiple tautomeric forms, based on differences in how these molecules were drawn during the original registration process. Future development is planned to address these shortcomings.
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The current implementation attempts to match VCP and ADP molecules by comparison of the Pipeline Pilot CANONICAL SMILES representations of the parent fragments (non-salt forms). Unfortunately, this method may fail to match molecules with multiple chiral centers and/or multiple tautomeric forms, based on differences in how these molecules were drawn during the original registration process. Future development is planned to address these shortcomings.
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22
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73349097816
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Cerep. accessed March 19
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Cerep. http://www.cerep.fr/cerep/users/pages/ProductsServices/ Industrialization.asp (accessed March 19, 2009).
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23
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73349123751
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FileMaker Pro, version 9.0; FileMaker, Inc.: Santa Clara, CA, 2007.
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FileMaker Pro, version 9.0; FileMaker, Inc.: Santa Clara, CA, 2007.
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24
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73349120887
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PCAT, Pfizer Compound Analysis Tool, version 3.5: Pfizer Global Research & Development: Cambridge, MA, 2009; PCAT is a tool for clustering, organizing, and visualizing molecules with their associated properties and biological activities.
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PCAT, Pfizer Compound Analysis Tool, version 3.5: Pfizer Global Research & Development: Cambridge, MA, 2009; PCAT is a tool for clustering, organizing, and visualizing molecules with their associated properties and biological activities.
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25
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73349137260
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RGate, version 2.7.1.3.0; Pfizer Global Research & Development: Groton, CT, 2009.
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RGate, version 2.7.1.3.0; Pfizer Global Research & Development: Groton, CT, 2009.
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