WENDY A WARR: Selected Publications

Biography

Curriculum Vitae

Selected Publications


In Press:

    


Published:

  1. Warr, W. A.; Nicklaus, M. C.; Nicolaou, C. A.; Rarey, M. Exploration of ultralarge compound collections for drug discovery. J. Chem. Inf. Model. 2022, 62 (9), 2021-2034.

  2. Warr, W. A. National Institutes of Health (NIH) Workshop on Reaction Informatics. https://chemrxiv.org/engage/chemrxiv/article-details/611cf1a6ac8b499b36458d19 (accessed November 7, 2021).

  3. Warr, W. A. Report on an NIH Workshop on Ultralarge Chemistry Databases. https://chemrxiv.org/engage/chemrxiv/article-details/60c75883bdbb89984ea3ada5 (accessed August 2, 2021).

  4. Warr, W. A. A CADD-alog of strategies in pharma. J. Comput.-Aided Mol. Des. 2017, 31(3), 245-247.

  5. Warr, W. A. Blowing a breath of fresh share on data. J. Comput.-Aided Mol. Des. 2016, 30(12), 1143-1147.

  6. Warr, W. A. MOOCers and shakers and chemistry course takers. J. Comput.-Aided Mol. Des. 2016, 30(4), 281-284

  7. Warr, W. A. Many InChIs and quite some feat. J. Comput.-Aided Mol. Des. 2015, 29(8), 681-694.

  8. Warr, W. A. App-etite for change. J. Comput.-Aided Mol. Des. 2015, 29, 297-303.

  9. Warr, W. A. Data sharing as an issue. J. Comput.-Aided Mol. Des. 2014, 28, 973-974.

  10. Warr, W. A. A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility. Mol. Inf. 2014, 33 (6-7), 469-476.

  11. Warr, W. A. Data sharing matters. J. Comput.-Aided Mol. Des. 2014, 28, 1-4.

  12. Warr, W. A. Scientific workflow systems: Pipeline Pilot and KNIME. J. Comput.-Aided Mol. Des. 2012, 26, 801-804. (On open access http://link.springer.com/article/10.1007/s10822-012-9577-7/fulltext.html)

  13. Warr, W. A. Representation of chemical structures. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2011, 1(4), 557-579.

  14. Warr, W. A. Some Trends in Chem(o)informatics. In Chemoinformatics and Computational Chemical Biology; Bajorath, J. Ed.; Humana Press (Springer): New York, 2010, pp. 1-37.

  15. Warr. W. A. Tautomerism in chemical information management systems. J. Comput.-Aided Mol. Des. 2010, 24, 497-520.

  16. Warr, W. Fragment-based drug discovery. J. Comput.-Aided Mol. Des. 2009, 23, 453-458.

  17. Warr, W. A. The IUPAC International Chemical Identifier. (Written for QSAR World January 2009) (PDF)

  18. Warr, W. A. Cheminformatics education. (Written for QSAR World November 2008) (PDF)

  19. Warr, W. A.. Social Software: Fun and Games or Business Tools? J. Inf. Sci. 2008, 34(4) , 591-604.

  20. Warr, W. A. Workflow and pipelining in cheminformatics. (Written for QSAR World April 2007). (PDF)

  21. Warr, W. A. Accuracy of prediction. (Written for QSAR World September 2007). (PDF)

  22. Warr, W. A. High Throughput Chemistry. In Handbook of Chemoinformatics - From Data to Knowledge; Gasteiger, J. Ed.; Wiley-VCH: Weinheim 2003, Vol. 4, pp. 1604-1639.

  23. Warr, W. A. Evaluation of an Experimental Chemistry Preprint Server. J. Chem. Inf. Comput. Sci. 2003, 43, 362-373.

  24. From Virtual Communities to Portals in the Post-Dotcom Era. In Proceedings of the 2002 International Chemical Information Conference; Collier, H., Ed.; Infonortics: Tetbury, 2002, pp. 113-126.

  25. Warr, W.A. Science Portals on the Internet Chimica Oggi 2002, 1/2, 9-13.

  26. Warr, W.A. E-Commerce In Chemicals: Revolution Or Evolution? Chimica Oggi 2000, 6, 9-11.

  27. Warr, W. A. E-Commerce In Chemicals: The Third Generation. In Proceedings of the 2000 International Chemical Information Conference; Collier, H., Ed.; Infonortics: Tetbury, 2000, pp. 5-15.

  28. Warr. W. A. Combinatorial Chemistry. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (Eds.); John Wiley & Sons: Chichester, 1998, Vol. 1, pp. 401-417.

  29. Warr, W. A. An Overview of Developing Virtual Communities in Chemistry. Proceedings of the 1998 International Chemical Information Conference; Collier, H., Ed.; Infonortics: Tetbury, 1998, pp. 35-61.

  30. Warr, W. A. Communication and Communities of Chemists. J. Chem. Inf. Comput. Sci. 1998, 38, 966-975.

  31. Warr, W. A.; Wollny B. Current Facts in Chemistry on CD-ROM. In The Beilstein System: Strategies for Effective Searching; Heller, S. R., Ed.; American Chemical Society: Washington, D. C., 1998, pp. 47-53.

  32. Warr, W. A. The Use of The Beilstein System in the Chemical and Pharmaceutical Industries. In The Beilstein System: Strategies for Effective Searching; Heller, S. R., Ed.; American Chemical Society: Washington, D. C., 1998, 149-160.

  33. Warr, W. A.; Willett, P. The Principles and Practice of 3D Database Searching. In Designing Bioactive Molecules. Three-Dimensional Techniques and Applications; Willett, P.; Martin, Y., Eds; American Chemical Society: Washington D.C., 1997.

  34. Warr, W. A. Commercial Software Systems for Diversity Analysis. Perspectives in Drug Discovery and Design, 1997, 7/8, 115-130.

  35. Warr, W. A. Combinatorial Chemistry and Molecular Diversity. An Overview. J. Chem. Inf. Comput. Sci. 1997, |37, 134-140.

  36. Warr, W. A. More Chemistry on CD-ROM. DATABASE 1995, 18(1) , 60-64.

  37. Warr, W. A. Chemical Structure Handling on CD-ROM: Recent Developments and Future Prospects. In Proceedings of the 18th International Online Information Meeting; Learned Information: Oxford, 1994, pp. 131-137.

  38. Warr, W. A. Chemically Intelligent CD-ROMs: Beyond Names and Images. In Proceedings of the 1994 International Chemical Information Conference; Collier, H., Ed.; Infonortics: Calne, 1994, pp. 149-166.

  39. Warr, W.A. Drugs and Chemical Reactions on CD-ROM. DATABASE 1994, 17(3), 56-63.

  40. Oppenheim, C.; Warr, W. A. The 3D Chemical Structure Database as Intellectual Property. Chemical Design Automation News 1994, 9(4), 10-17.

  41. Warr, W.A. Computer-assisted Structure Elucidation. Part 1. Library Search and Spectral Data Collections. Anal. Chem. 1993, 65, 1045A-1050A.

  42. Warr, W.A. Computer-assisted Structure Elucidation. Part 2. Indirect Database Approaches and Established Systems. Anal. Chem. 1993, 65, 1087A-1095A.

  43. Warr, W.A. A Review Of Spectral Database Systems Used In Computer-Assisted Structure Elucidation. Perspectives in Information Management 1993, 3(2) , 95-118.

  44. Warr, W.A. The Joy of Structures. In Secrets of the Supersearchers; Basch, R., Ed.; Online: Wilton, CT, 1993.

  45. Warr, W.A. Spectral Databases: A Review. Anal. Proc. 1993, 30, 200- 201.

  46. Warr, W.A. New Chemical Databases on CD-ROM. DATABASE 1993, 16(1) , 59-67.

  47. Chemical Structures 2; Warr, W.A., Ed.; Springer-Verlag: Berlin, 1993.

  48. Warr, W.A. Spectral Databases. In Chemometrics Tutorials II. Collected from Chemometrics and Intelligent Laboratory Systems - An International Journal, Volumes 6-11; Elsevier: Amsterdam, 1992, pp. 25-38. (Reproduced from Reference 18).

  49. Warr, W. A. Spectral Database Systems: a Comparison. In Recent Advances in Chemical Information II; Collier, H., Ed.; Royal Society of Chemistry: Cambridge, 1993, pp. 235-246.

  50. Warr,W.A. After the Fat Man Jumped: The Saga of Robert Maxwell. ONLINE 1992, 16(6), 62-67.

  51. Suhr, C.; Warr, W.A. Chemical Information Management; VCH: Weinheim, 1992.

  52. Directory of Chemical Structure Software; Downs, G.; Warr, W.A.; Willett, P., Eds; Cherwell Scientific Publishing: Oxford, 1992.

  53. Warr, W.A.; Wilkins, M.P. Front-End Software for Chemical Structure Searching: a State-of-the-art Review. ONLINE 1992, 16(1) , 48-55.

  54. Warr, W.A. Integrating the Information and the End-user. In Text Retrieval: Information First; Gillman, P., Ed.; Taylor Graham: London, 1991, pp. 3-15.

  55. Chemical Structure Systems; Ash, J.E.; Warr, W.A.; Willett, P., Eds; Ellis Horwood: Chichester, 1991.

  56. Warr, W.A. Systems for Chemical Structure Handling. In Chemical Structure Systems; Ash, J.E.; Warr, W.A.; Willett, P., Eds; Ellis Horwood: Chichester, 1991, pp. 88-125.

  57. Ash, J.E.; Warr, W.A. Chemical Databanks. In Chemical Structure Systems; Ash, J.E.; Warr, W.A.; Willett, P., Eds; Ellis Horwood: Chichester, 1991, pp. 154-191.

  58. Warr, W.A. Spectral Databases. Chemom. Intell. Lab. Syst. 1991, 10, 279-292.

  59. Warr, W.A. Some Observations on Piecemeal Electronic Publishing Solutions in the Pharmaceutical Industry. J. Chem. Inf. Comput. Sci. 1991, 31, 181-186.

  60. Warr, W.A. Information and Documentation. Chapters 1-5 and 7-11 in Ullmann's Encyclopedia of Industrial Chemistry; Vol. B1; VCH: Weinheim, 1991, pp. 12.1 - 12.119.

  61. Warr, W.A.; Wilkins, M.P. Graphics Front Ends for Chemical Searching and a Look at Chemtalk Plus. ONLINE 1990, 14(3) , 50-54.

  62. Chemical Structure Information Systems: Interfaces, Communication, and Standards; Warr, W.A., Ed.; ACS Symposium Series 400; American Chemical Society: Washington D. C., 1989.

  63. Warr, W.A.; Haygarth Jackson, A.R. End-user Searching of CAS ONLINE. Results of a Cooperative Experiment Between Imperial Chemical Industries and Chemical Abstracts Service. J. Chem. Inf. Comput. Sci. 1988, 28, 68-72.

  64. Chemical Structure Software for Personal Computers; Meyer, D.E.; Warr, W.A.; Love, R.A., Eds; American Chemical Society: Washington D.C., 1988.

  65. Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer-Verlag: Berlin, 1988.

  66. Warr, W.A. Online Access to Chemical Information: A Review. DATABASE 1987, 10(3), 122-128.

  67. Graphics for Chemical Structures: Integration with Text and Data; Warr, W.A., Ed.; ACS Symposium Series 341; American Chemical Society: Washington D.C., 1987.

  68. Adamson, G.W.; Bird, J.M.; Palmer, G.; Warr, W.A. In-House Chemical Databases at Imperial Chemical Industries. J. Mol. Graphics 1986, 4(3) , 165-169.

  69. Warr, W.A. Conference Overview and Closing Remarks. In Modern Approaches to Chemical Reaction Searching; Willett, P., Ed.; Gower: Aldershot, 1986, pp. 257-262.

  70. Warr, W.A.; et al. Chapter 6 in Communication, Storage and Retrieval of Chemical Information; Ash, J.E.; Ward, S.E.; Welford, S.; Willett, P., Eds; Ellis Horwood: Chichester 1985, pp. 157-181.

  71. Adamson, G.W.; Bird, J.M.; Palmer, G.; Warr, W.A Use of MACCS within ICI. J. Chem. Inf. Comput. Sci. 1985, 25, 90-92.

  72. Warr, W.A. MACCS - An ICI View. Proceedings of the 7th International Online Information Meeting; Learned Information: Oxford, 1983, pp. 91-93.

  73. Warr, W.A. Available Systems of Structure Representation. In Chemical Nomenclature Usage; Lees, R.; Smith, A., Eds; Ellis Horwood: Chichester, 1983, pp. 124-131.

  74. Warr, W.A. Diverse Uses and Future Prospects for Wiswesser Line-Formula Notation. J. Chem. Inf. Comput. Sci. 1982, 22, 98-101.

  75. Warr, W.A. ICI's Experiences with CROSSBOW. Proceedings of the 5th International Online Information Meeting; Learned Information: Oxford, 1981, pp. 391-395.

  76. Warr, W.A. The Concept of Notation-Based Searching and its Limitations. Proceedings of the CNA(UK) Seminar on Chemical Structure Searching of the Published Literature; Chemical Notation Association, 1980, pp. 165-180.

  77. Warr, W.A. "Integrated Databases for Chemical Systems - The Use of External Files". Proceedings of the CNA(UK) Seminar on Integrated Databases for Chemical Systems; Chemical Notation Association, 1979, pp. 103-113.

  78. Warr, W.A. Interactive Access to the ICI Pharmaceuticals Division Integrated Database. Proceedings of the CNA(UK) Seminar on Integrated Databases for Chemical Systems; Chemical Notation Association, 1979, pp. 74-87.

  79. Townsley, E.E.; Warr, W.A. Chemical and Biological Data - an Integrated Online Approach. In Retrieval of Medicinal Chemical Information; Howe, W.J.; Milne, M.M.; Pennell, A.F., Eds; ACS Symposium Series 84; American Chemical Society: Washington, D.C., 1978, pp. 73-84.

  80. Eakin, D.R.; Warr, W.A. Computerized Aids to Organic Synthesis in a Pharmaceutical Research Company. In Computer-Assisted Organic Synthesis; Wipke, W.T.; Howe, W.J., Eds; ACS Symposium Series 61; American Chemical Society: Washington, D.C., 1977, pp. 217-226.

  81. Bailey, A.S.; Buckley, A.J.; Warr, W.A.; Wedgwood, J.J. The Reactions of Arenesulphonyl Azides with Indole and with 1-Methylindole. J. Chem Soc. Perkin I 1972, 2411-2415.

  82. Bailey, A.S.; Buckley, A.J.; Warr, W.A. Reactions of Some 1,3-Disubstituted Indoles and of 3-Methylindole with Arylsulphonyl Azides. J. Chem. Soc. Perkin I 1972, 1626-1629.

  83. Bailey, A.S.; Scattergood, R,; Warr, W.A. Reactions of Arenesulphonyl Azides with Some Di- and Tri-substituted Indoles. J. Chem. Soc. (C) 1971, 3769-3778.

  84. Bailey, A.S,; Scattergood, R.; Warr, W.A. The Reactions of Toluene-p-sulphonyl Azide with 2,3-Dimethylindole, 1,2,3-Trimethylindole, Tetrahydrocarbazole and 9-Methyltetrahydrocarbozole. J. Chem. Soc (C) 1971, 2479-2491.

  85. Bailey, A.S.; Scattergood, R.; Warr, W.A.; Cameron, T.S.; Prout, C.K.; Tickle, I. The Reactions of p-Toluenesulphonyl Azide with Substituted Indoles. Tetrahedron Lett. 1970, 34, 2979-2982.

  86. Bailey, A.S.; Warr, W.A.; Allison, G.B.; Prout, C.K. Reaction of Picryl Azide with N-Methylindole. The Crystal Structure of 1-Methyl-2-Picryliminoindoline. J. Chem. Soc. (C) 1970, 956-964.

This page last updated 6th December 2022.