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8 works

Work: Resolution of ambiguities in structure-property studies by use of orthogonal descriptors

  1. QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants

    Andrey A. Toropov, Kunal Roy

    ArticleComputational Drug Discovery MethodsJournal of Chemical Information and Computer Sciences20037 citations
    ABI

  2. 3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes

    Andrey A. Toropov, Alla P. Toropova, Т. Т. Исмаилов +1

    ArticleComputational Drug Discovery MethodsJournal of Molecular Structure THEOCHEM19984 citations
    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

    ArticleComputational Drug Discovery MethodsJournal of Molecular Modeling20051 citations
    ABI

  4. Atom‐Based 2D Quadratic Indices in Drug Discovery of Novel Tyrosinase Inhibitors: Results of <i>In Silico</i> Studies Supported by Experimental Results

    Yovani Marrero Ponce, Mahmud Tareq Hassan Khan, Gerardo M. Casañola‐Martín +5

    ArticleComputational Drug Discovery MethodsQSAR & Combinatorial Science20061 citations
    ABI

  5. 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

    ArticleComputational Drug Discovery MethodsQSAR & Combinatorial Science20061 citations
    ABI

  6. Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

    Damián Marino, Eduardo A. Castro, Andrey A. Toropov

    ArticleComputational Drug Discovery MethodsOpen Chemistry20060 citations
    ABI

  7. Prediction of Tyrosinase Inhibition Activity Using Atom‐Based Bilinear Indices

    Yovani Marrero‐Ponce, Mahmud Tareq Hassan Khan, Gerardo M. Casañola‐Martín +4

    ArticleComputational Drug Discovery MethodsChemMedChem20070 citations
    ABI

  8. Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors

    Yovani Marrero‐Ponce, Mahmud Tareq Hassan Khan, Gerardo M. Casañola‐Martín +5

    ArticleComputational Drug Discovery MethodsJournal of Computer-Aided Molecular Design20070 citations
    ABI