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6 works

Work: Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

  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. Prediction of alkane enthalpies by means of correlation weighting of Morgan extended connectivity in molecular graphs

    Andrey A. Toropov, Alla P. Toropova, A.I. Nesterova +1

    ArticleComputational Drug Discovery MethodsChemical Physics Letters20042 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. 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

  5. QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

    Eduardo A. Castro, Andrey A. Toropov, A.I. Nesterova +1

    ArticleComputational Drug Discovery MethodsOpen Chemistry20040 citations
    ABI

  6. QSPR MODELING OF ENTHALPIES OF FORMATION FROM ELEMENTS OF COORDINATION COMPOUNDS BY CORRELATION WEIGHTING OF NEAREST NEIGHBORING CODES

    Eduardo A. Castro, Pablo R. Duchowicz, Francisco M. Fernández +3

    ArticleComputational Drug Discovery MethodsJournal of Theoretical and Computational Chemistry20040 citations
    ABI