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Selected Publications

  1. N. E. MacCuish,  J. D. MacCuish,  “Clustering Compound Data: Asymmetric Clustering of Chemical Datasets”, Chemometrics and Cheminfomatics, ACS Symposium Series, Vol 894, ed. B. K. Lavine, Oxford University Press, 2005.
  2. TJ O'Donnell;  Norah E. MacCuish; J. D. MacCuish;  "Virtual Classrooms and E-Learning: Bringing Cheminformatics Training Into Academic and Industrial Settings", ChemAxon 2005 User Group Meeting Proceedings, Budapest, Hungary, May 19th, 2005
  3. A.Nicholls; Norah E. MacCuish; J. D. MacCuish, “Variable Selection and Model Validation of 2D and 3D Molecular Descriptors”, Journal of Computer-Aided Molecular Design, 18, 2004, pp. 451-474.
  4. J.D. MacCuish, C.A. Nicolaou, N.E. MacCuish, "Ties in Proximity and Clustering Compound Data", Journal of Chemical Information and Computer Science, Vol. 41 (1), 2001, pp. 134-146.
  5. Christos A. Nicolaou, John D. MacCuish, Susan Y. Tamura, "A new multi-domain clustering algorithm for lead discovery that exploits ties in proximities", Proceedings from the 13th European Symposium on Quantitative Structure-Activity Relationships, Prous Science, September, 2000, pp.486-495. 
  6. John D. MacCuish, Christos A. Nicolaou, Assignee: Bioreason Inc., "Method and System for Artificial Intelligence Directed Lead Discovery Through Multi-Domain Agglomerative Clustering", United States Patent , MBHB Case No. 99,832.
  7. J.F. Cargill, N.E. MacCuish,"Object-relational databases: the next wave in pharmaceutical data management", Drug Discovery Today, 3(12), 1998, 547-551.
  8. N.E. Shemetulskis, D. Weininger, C.J. Blankley, J.J. Yang, and C. Humblet, "Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets", Journal of Chemical Information and Computer Sciences , 36(4),1996,862-871.
  9. J. MacCuish, A. McPherson, J. Barros, and P. Kelly. "Interactive Layout Mechanisms for Image Database Retrieval". IS&T/SPIE Symposium on Electronic Imaging: Science & Technology, February, 1996.
  10. J.Berry, N. Dean, P. Fasel, M. Golberg, E. Johnson, J. MacCuish, G. Shannon and S. Skiena. "LINK: A Combinatorics and Graph Theory Workbench, for Applications and Research", DIMACS Technical Report 95-15 and Los Alamos Unclassified Report 95-1982, 1995.
  11. Norah E. Shemetulskis, James B. Dunbar Jr., Bonnie W. Dunbar, David W. Moreland and Christine Humblet, "Enhancing the diversity of a corporate database using chemical database clustering and analysis", Journal of Computer-Aided Molecular Design, 9, 1995, 407-416.
  12.  J. MacCuish, S. Mniszewski, G. Shannon, and B. Yantis. "Digital Village". Los Alamos Science, Number 22, p. 150-155, 1994.
  13. G. Shannon, J. MacCuish and E. Johnson. "A case study in algorithm animation: Maximum flow algorithms", DIMACS Series in Discrete Mathematics and Theoretical Computer Science, Vol. 12, American Mathematical Society, 1993.