Drug Designing: Open Access
Open Access

Department of Developmental Therapeutics, National Cancer Institute, Frederick, USA

Publications

• Thesis   
  Bioinformatic Analysis: Linking Chemosensitivity and 2D Structural Features of Ligands Targeting the Protein Kinases in Branches of the Kinome Tree
  Author(s): David G. Covell*
  
  A bioinformatic strategy was proposed for linking ligand Protein Data Bank (PDB) structural fragments to ChEMBL IC50 bioactivity of Protein Kinases (PKs). A bootstrap procedure, based on exhaustive enumeration, was used to assemble, and statistically evaluate, sets of fragments that were enriched for ligands that target PKs in separate branches of the kinome tree. Results found that probes comprised of six fragments return 84% correct predictions for branch-selective PKs ligands. Self-organizing maps were used to cluster the enriched six-fragment probes and, separately, the ChEMBL IC50 data, to identify branch-selective fragments and branch-chemoselective ligands. A contingency table, based on the co-occurrence of branch-chemoselective ligands possessing branch-selective fragments, used for Fisher’s exact tests of independence, found an average r.. View More»
  DOI: 10.35248/2169-0138.23.12.244

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