Learn More
We present the cellular quantitative structure-activity relationship (cell-QSAR) concept that adapts ligand-based and receptor-based 3D-QSAR methods for use with cell-level activities. The unknown intracellular drug disposition is accounted for by the disposition function (DF), a model-based, nonlinear function of a drug's lipophilicity, acidity, and other(More)
The pregnane X receptor (PXR) regulates the expression of genes involved in xenobiotic metabolism and transport. In vitro methods to screen for PXR agonists are used widely. In the current study, computational models for human PXR activators and PXR nonactivators were developed using recursive partitioning (RP), random forest (RF), and support vector(More)
Structure-based predictions of binding affinities of ligands binding to proteins by coordination bonds with transition metals, covalent bonds, and bonds involving charge re-distributions are hindered by the absence of proper force fields. This shortcoming affects all methods which use force-field-based molecular simulation data on complex formation for(More)
For a rigorous analysis of the receptor-ligand binding, speciation of the ligands caused by ionization, tautomerism, covalent hydration, and dynamic stereoisomerism needs to be considered. Each species may bind in several orientations or conformations (modes), especially for flexible ligands and receptors. A thermodynamic description of the multispecies(More)
—This paper presents an exhaustive approach for verification of the weak reconstruction of Self Complementary Graphs upto 17 vertices. It describes the general problem of the Reconstruction Conjecture, explaining the complexity involved in checking deck-isomorphism between two graphs. In order to improve the computation time, various pruning techniques have(More)
This paper proves the reconstruction conjecture for graphs which are isomorphic to the cube of a tree. The proof uses the recon-structibility of trees from their peripheral vertex deleted subgraphs. The main result follows from (i) characterization of the cube of a tree (ii) recognizability of the cube of a tree (iii) uniqueness of tree as a cube root of a(More)
  • 1