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Computational Drug Discovery Methods

186 works

  1. Approval of the random-mutual-orientation statistics index as a basis for searching for "structure-property" relationships in coordination compounds

    Andrey A. Toropov, Alla P. Toropova, Н. Л. Воропаева +2

    ArticleChemical Thermodynamics and Molecular Structure19960 citations
    ABI

  2. Extended molecular connectivity: Prediction of boiling points of alkanes

    Andrey A. Toropov, Alla P. Toropova, Т. Т. Исмаилов +2

    ArticleComputational Drug Discovery MethodsJournal of Structural Chemistry19970 citations
    ABI

  3. Correlations of indices calculated from the matrix of maximal topological distances with boiling points of alkylbenzenes

    Andrey A. Toropov, Alla P. Toropova, Т. Т. Исмаилов +2

    ArticleGraph theory and applicationsJournal of Structural Chemistry19970 citations
    ABI

  4. Using the maximal topological distance matrix for QSPR modeling of the boiling points of cyclic hydrocarbons

    Andrey A. Toropov, Alla P. Toropova, Н. Л. Воропаева +2

    ArticleComputational Drug Discovery MethodsJournal of Structural Chemistry19990 citations
    ABI

  5. Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

    Andrey A. Toropov, Alla P. Toropova, Н. Л. Воропаева +2

    ArticleComputational Drug Discovery MethodsJournal of Structural Chemistry19990 citations
    ABI

  6. Two concepts of weighing molecular graph local invariants in QSPR modeling of the enthalpies of complexes: Sampling of increments and optimization of correlation weights

    Andrey A. Toropov, Alla P. Toropova, Н. Л. Воропаева +2

    ArticleComputational Drug Discovery Methods19990 citations
    ABI

  7. Fractal dimensionality of molecular models obtained by the ideal symmetry method as a structural descriptor for QSPR investigations

    I. N. Ruban, Andrey A. Toropov, Б. Л. Оксенгендлер

    ArticleComputational Drug Discovery MethodsJournal of Structural Chemistry19990 citations
    ABI

  8. Quantitative structure-property relationships for binary polymer-solvent systems established by correlation weighing of local invariants for molecular graphs

    Andrey A. Toropov, Н. Л. Воропаева, I. N. Ruban +1

    ArticleChemical Thermodynamics and Molecular Structure19990 citations
    ABI

  9. QSAR study of the toxic action of aliphatic compounds to the bacteria Vibrio fisheri based on correlation weighting of local graph invariants

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

    ArticleComputational Drug Discovery MethodsJournal of Molecular Structure THEOCHEM20030 citations
    ABI

  10. 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 MethodsSSRN Electronic Journal20030 citations
    ABI

  11. Qspr Modeling of the Octanol/Water Partition Coefficient of Alcohols by Means of Optimization of Correlation Weights of Local Graph Invariants

    Francisco M. Fernández, Andrey A. Toropov, A.I. Nesterova +2

    ArticleComputational Drug Discovery MethodsSSRN Electronic Journal20030 citations
    ABI

  12. Qspr Modeling the Aqueous Solubility of Alcohols by Optimization of Correlation Weights of Local Graph Invariants

    P.R. Duchowicza, Eduardo A. Castro, Andrey A. Toropov +2

    ArticleComputational Drug Discovery MethodsSSRN Electronic Journal20030 citations
    ABI

  13. Qsar Study of the Toxic Action of Aliphatic Compounds to the Bacteria Vibrio Fisheri Based on Correlation Weighting of Local Graph Invariants

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

    ArticleComputational Drug Discovery MethodsSSRN Electronic Journal20030 citations
    ABI

  14. Qspr Modeling the 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 MethodsAmericanae (AECID Library)20030 citations
    ABI

  15. Qspr Modeling Organic Compounds Gibb's Free Energy by Weighting of Nearest Neighboring Codes

    Eduardo A. Castro, Alla P. Toropova, Andrey A. Toropov +1

    ArticleComputational Drug Discovery MethodsSSRN Electronic Journal20030 citations
    ABI

  16. 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

    ArticleComputational Drug Discovery MethodsMolecular Diversity20040 citations
    ABI

  17. QSPR Modeling of Complex Stability by Correlation Weighing of the Topological and Chemical Invariants of Molecular Graphs

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

    ArticleComputational Drug Discovery MethodsRussian Journal of Coordination Chemistry20040 citations
    ABI

  18. 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

  19. QSPR Modeling Of The Octanol/Water Partition Coefficient Of Alcohols By Means Of Optimization Of Correlation Weights Of Local Graph Invariants

    Pablo R. Duchowicz, Eduardo A. Castro, Andrey A. Toropov +1

    ArticleComputational Drug Discovery MethodsEl Servicio de Difusión de la Creación Intelectual (National University of La Plata)20040 citations
    ABI

  20. 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

  21. QSPR modeling of vitrification temperatures for polyarylene oxides

    Andrey A. Toropov, И. Н. Нургалиев, O. I. Balakhonenko +3

    ArticleGraph theory and applicationsJournal of Structural Chemistry20040 citations
    ABI

  22. QSPR Modeling of Gibbs Free Energy of Organic Compounds by Weighting of Nearest Neighboring Codes

    Eduardo A. Castro, Alla P. Toropova, Andrey A. Toropov +1

    ArticleComputational Drug Discovery MethodsStructural Chemistry20050 citations
    ABI

  23. QSPR modeling of the flory-huggins parameter in terms of polymer "nanosegments"

    I. N. Ruban, Andrey A. Toropov, И. Н. Нургалиев +2

    ArticleMachine Learning in Materials SciencePolymer Science Series B20050 citations
    ABI

  24. QSPR-modelling of octanol/water partition coefficient by means of the nearest neighboring codes correlation weighing

    Andrey A. Toropov, И. Н. Нургалиев, O. I. Balakhonenko +3

    ArticleComputational Drug Discovery MethodsCellulose Chemistry and Technology20050 citations
    ABI

  25. 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