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7 ta ish

Ish: QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants

  1. Comparison of QSPR models of octanol/water partition coefficient for vitamins and non vitamins

    Ivan Raška, Andrey A. Toropov

    MaqolaComputational Drug Discovery MethodsEuropean Journal of Medicinal Chemistry20062 iqtibos
    ABI

  2. QSAR of the testosterone binding globulin affinity by means of correlation weighting of local invariants of the graph of atomic orbitals

    Ivan Raška, Andrey A. Toropov

    MaqolaMolecular spectroscopy and chiralityBioorganic & Medicinal Chemistry20052 iqtibos
    ABI

  3. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants

    Kunal Roy, Andrey A. Toropov

    MaqolaComputational Drug Discovery MethodsJournal of Molecular Modeling20051 iqtibos
    ABI

  4. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

    Andrey A. Toropov, Emilio Benfenati

    MaqolaComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry20081 iqtibos
    ABI

  5. Nearest neighboring code and hydrogen bond index in labeled hydrogen-filled graph and graph of atomic orbitals: application to model of normal boiling points of haloalkanes

    Andrey A. Toropov, Alla P. Toropova

    MaqolaComputational Drug Discovery MethodsJournal of Molecular Structure THEOCHEM20041 iqtibos
    ABI

  6. QSAR Modeling of Peripheral<i>Versus</i>Central Benzodiazepine Receptor Binding Affinity of 2‐Phenylimidazo[1,2‐a]pyridineacetamides using Optimal Descriptors Calculated with SMILES

    Kunal Roy, Andrey A. Toropov, Ivan Raška

    MaqolaComputational Drug Discovery MethodsQSAR & Combinatorial Science20061 iqtibos
    ABI

  7. QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants

    Pablo R. Duchowicz, Eduardo A. Castro, Andrey A. Toropov +2

    MaqolaComputational Drug Discovery MethodsMolecular Diversity20040 iqtibos
    ABI