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43 ta ish

Ish: QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

  1. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

    David Weininger

    Maqola198819 iqtibos
    ABI

  2. QSAR modeling of acute toxicity by balance of correlations

    Andrey A. Toropov, Bakhtiyor Rasulev, Jerzy Leszczyński

    Maqola20089 iqtibos
    ABI

  3. Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes

    Andrey A. Toropov, Alla P. Toropova

    Maqola20029 iqtibos
    ABI

  4. SMILES. 3. DEPICT. Graphical depiction of chemical structures

    David Weininger

    Maqola19908 iqtibos
    ABI

  5. Prediction of heteroaromatic amine mutagenicity by means of correlation weighting of atomic orbital graphs of local invariants

    Andrey A. Toropov, Alla P. Toropova

    Maqola20018 iqtibos
    ABI

  6. LINGO, an Efficient Holographic Text Based Method To Calculate Biophysical Properties and Intermolecular Similarities

    David Vidal, Michael Thormann, Miquel Pons

    Maqola20057 iqtibos
    ABI

  7. SMILES. 2. Algorithm for generation of unique SMILES notation

    David Weininger, Arthur Weininger, J. L. Weininger

    Maqola19897 iqtibos
    ABI

  8. QSPR-based estimation of the atmospheric persistence for chloronaphthalene congeners

    Tomasz Puzyn, Aleksandra Mostrąg, Noriyuki Suzuki +1

    Maqola20086 iqtibos
    ABI

  9. QSAR modeling of toxicity on optimization of correlation weights of Morgan extended connectivity

    Andrey A. Toropov, Alla P. Toropova

    Maqola20026 iqtibos
    ABI

  10. New QSPR study for the prediction of aqueous solubility of drug-like compounds

    Pablo R. Duchowicz, Alan Talevi, Luis E. Bruno‐Blanch +1

    Maqola20085 iqtibos
    ABI

  11. Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model

    Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis +3

    Maqola20065 iqtibos
    ABI

  12. A Novel QSAR Model for Evaluating and Predicting the Inhibition Activity of Dipeptidyl Aspartyl Fluoromethylketones

    Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis +3

    Maqola20065 iqtibos
    ABI

  13. Partial Order Ranking for the aqueous toxicity of aromatic mixtures

    Pablo R. Duchowicz, Martín G. Vitale, Eduardo A. Castro

    Maqola20074 iqtibos
    ABI

  14. 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification

    Yovani Marrero‐Ponce, Juan A. Castillo‐Garit, Eduardo A. Castro +2

    Maqola20084 iqtibos
    ABI

  15. Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structure-property relationships (QSPR)

    Andrey A. Toropov, Alla P. Toropova, Dilya V. Mukhamedzhanova +1

    MaqolaComputational Drug Discovery MethodsINDIAN JOURNAL OF CHEMISTRY- SECTION A20053 iqtibos
    ABI

  16. SMILES in QSPR/QSAR Modeling: Results and Perspectives

    Andrey A. Toropov, Emilio Benfenati

    MaqolaComputational Drug Discovery MethodsCurrent Drug Discovery Technologies20073 iqtibos
    ABI

  17. QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters

    Supratim Ray, Chandana Sengupta, Kunal Roy

    Maqola20083 iqtibos
    ABI

  18. QSTR with Extended Topochemical Atom Indices. 10. Modeling of Toxicity of Organic Chemicals to Humans Using Different Chemometric Tools

    Kunal Roy, Gopinath Ghosh

    Maqola20083 iqtibos
    ABI

  19. Quantitative structure-activity relationship studies: β-adrenergic blocking activity of 1-(2,4-disubstituted phenoxy)-3-aminopropan-2-ols

    VK Gombar, VK Kapoor

    Maqola19903 iqtibos
    ABI

  20. Quantitative structure–pharmacokinetic relationship modelling

    Marie-Odile Fouchécourt, Martin Béliveau, Kannan Krishnan

    Maqola20013 iqtibos
    ABI

  21. The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study

    V. Е. Kuz’min, Eugene Muratov, A. G. Artemenko +3

    Maqola20083 iqtibos
    ABI

  22. Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity

    Andrey A. Toropov, Emilio Benfenati

    Maqola20063 iqtibos
    ABI

  23. QSAR modelling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes

    Andrey A. Toropov, Emilio Benfenati

    Maqola20043 iqtibos
    ABI

  24. A Novel Search Engine for Virtual Screening of Very Large Databases

    David Vidal, Michael Thormann, Miquel Pons

    Maqola20063 iqtibos
    ABI

  25. QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes

    Andrey A. Toropov, Emilio Benfenati

    Maqola20043 iqtibos
    ABI