ADME

  • Y. Fan, R. Unwalla, R.A. Denny, L. Di, E.H. Kerns, D.J. Diller, Humblet C. (2010) “Insights for predicting blood-brain barrier penetration of CNS targeted molecules using QSPR approaches.” J Chem Inf Model. 50:1123-33.
  • R.K. Delisle and D.J. Diller (2009). Guest editor for an issue of Cur. Comp. Aided Drug Des. “In SilicoADME/Tox Models: Progress and Challenges.”  v5 issue 2.
  • D.J. Diller (2009) “In silico hERG Modeling: Challenges and Progress” Cur. Comp. Aided Drug Des. 5:106-121.
  • D.J Diller & D.W. Hobbs (2007). “Understanding hERG inhibition with QSAR models based on a one-dimensional molecular representation.” J. Comp. Aided Mol. Des. 21:379-393.
  • A.E. Klon, J.F. Lowrie, and D.J. Diller (2006). “Improved Naïve Bayesian Modeling of Numerical Data for Absorption, Distribution, Metabolism, and Excretion (ADME) Property Prediction” J. Chem. Inf. Model. 45:1945-1956.
  • R.K. Delisle, J.F. Lowrie, D.W. Hobbs & D.J. Diller (2005). “Computational ADME/Tox Modeling:  Aiding Understanding and Enhancing Decision Making in Drug Design.”  Cur. Comp. Aided Drug Design.  1:325-345.

Medicinal Chemistry

  • Cole AG, Bohnstedt AC, Paradkar V, Kingsbury C, Quintero JG, Park H, Lu Y, You M, Neagu I, Diller DJ, Letourneau JJ, Shao Y, James RA, Riviello CM, Ho KK, Lin TH, Wang B, Appell KC, Sills M, Quadros E, Kimble EF, Ohlmeyer MH, Webb ML. (2009). “2-Benzimidazolyl-9-(chroman-4-yl)-purinone derivatives as JAK3 inhibitors” Bioorg. Med. Chem. Lett. 19:6788-92.
  • T.H. Lin, A. Metzger, D.J. Diller, M. Desai, I. Henderson, G. Ahmed, E.F. Kimble, E. Quadros, M.L. Webb (2006). “Discovery and Characterization of Triaminotriazine Aniline Amides as Highly Selective P38 Kinase Inhibitors.”   J. Pharm. Exp. Ther. 318:495-502.
  • D.J. Diller, T.H. Lin, & A. Metzger (2005). “The Discovery of Novel Chemotypes of p38 Kinase Inhibitors.”  Cur. Top. Med. Chem. 5:953-965.
  • C. Liu, S.T. Wrobleski, J. Lin, G. Ahmed, A. Metzger, J. Wityak, K.M. Gillooly, D.J. Shuster, K.W. McIntyre, S. Pitt, D.R. Shen, R.F. Zhang, H. Zhang, A.M. Doweyko, D. Diller, I. Henderson, J.C. Barish, J.H. Dodd, G.L. Schieven, K. Lefheris (2005) “5-Cynaopyrimidine Derivatives as a Novel Class of Potent, Selective, and Orally Active Inhibitors of p38a Map Kinase.”  J. Med. Chem. 48:6261-6270.
  • K. Leftheris, G. Ahmed, R. Chan, A.J. Dyckman, Z. Hussain, K. Ho, J. Hynes Jr.,  J. Letourneau, W. Li, A. Metzger, K.J. Moriarty, C. Rivellio, Y. Shimshock, J. Wen, J. Wityak, S.T. Wrobleski, H. Wu, M. Desai, K.M. Gillooly, T.H. Lin, D. Loo, K.W. McIntyre, S. Pitt, D.R. Shen, D.J. Shuster, R. Zhang, D. Diller, A. Doweyko, J. Sack, J. Baldwin, J. Barrish, J. Dodd, I. Henderson, S. Kanner, G.L. Schieven, M. Webb (2004) “The Discovery of Orally Active Triaminotriazine Aniline Amides as Inhibitors of p38 Map Kinase.” J. Med Chem. 47:6283-6291.

Methods Development

  • D.J. Diller, C. Humblet, X. Zhang, and L.M. Westerhoff. (2010)  “Computational Alanine Scanning with Linear Scaling Semi-Empirical Quantum Mechanical Methods.” Struct., Funct., & Bioinf.  78:2329-37.
  • N. Brooijmans, D. Mobilio, G. Walker, R. Nilakantan, A. Denny, E. Feyfant, D.J. Diller, J. Bikker, and C. Humblet.  (2010) “Structural Informatics Approaches to Mine Kinase Structure Knowledge-Bases.”  Drug Discov. Today. 15:203-9.
  • A.V. Anghelescu, R.K Delisle, J.F. Lowrie, A.E. Klon, X. Xie, & D.J. Diller (2008).  “Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments.” J. Chem. Inf. Model.
  • N. Wang, R.K. DeLisle, & D.J. Diller (2005). “Fast Small Molecule Similarity Searching with Multiple Alignment Profiles of Molecules Represented in One-Dimension.” J. Med. Chem. 48::6980-6990.
  • D.J. Diller & R. Li (2003). “Kinases, Homology Modeling and High Throughput Docking”.  J. Med. Chem. 46:4638-47.
  • D.J. Diller & K.M. Merz (2001). “High Throughput Docking for Library Design and Library Prioritization.” Proteins: Struct., Funct., & Genet.  43:113-124.
  • D.J. Diller & K.M. Merz Jr. (2002) “Can We Separate Active from Inactive Conformations?” J. Comp. Aided Mol. Des. 16: 105-112.

HTS Data Analysis

  • S.C. Mayer, J.A. Butera, D.J. Diller, J. Dunlop, J. Ellingboe, K.Y. Fan, E. Kaftan, B. Mekonnen, D. Mobilio, J. Paslay, G. Tawa, D. Vasilyev, M.R. Bowlby (2010) “Ion channel screening plates: design, construction, and maintenance.”   Assay Drug Dev Technol. 8:504-11.
  • D.J. Diller (2008) “The synergy between combinatorial chemistry and high-throughput screening” Cur. Opin. Drug Discov. Devel. 11:345-355.
  • D.S. Auld, N.T. Southall, A. Jadhav, R.L. Johnson, D.J. Diller, A. Simeonov, C.P. Austin, & J. Inglese (2008). “Characterization of chemical libraries for luciferase inhibitory activity.” J. Med. Chem. 51:2372-2386.
  • A.E. Klon & D.J. Diller (2007). “Library fingerprints: a novel approach to the screening of virtual libraries.”  J. Chem. Inf. Model. 47:1354-1365.
  • A. Metzger, D.J. Diller, T.H. Lin, I. Henderson, M.L. Webb (2006). “Successful Screening of Large Encoded Combinatorial Libraries Leading to the Discovery of Novel P38 Map Kinase Inhibitors.” Comb. Chem. High Throughput Screen. 9:351-358.
  • D.J. Diller & D.W. Hobbs (2004). “Deriving knowledge through data mining high throughput screening data.” J. Med. Chem 47:6373-6383.
  • J.F. Lowrie, R.K. Delisle, D.W. Hobbs, & D.J. Diller (2004). “The different strategies for designing GPCR and kinase targeted libraries.”  Comb Chem High Throughput Screen. 7:495-510.
  • D.S. Auld, D.J. Diller, K.K. Ho.  (2002) “Targeting signal transduction with large combinatorial collections.”  Drug Discovery Today. 7:1206-13.
  • A. Cheng, D.J. Diller, S.L. Dixon, W.J. Egan, G.L. Lauri & K.M. Merz (2002). “Computation of the Physio-Chemical Properties and Data Mining of Large Molecular Collections.” J. Comput. Chem. 23:172-183.