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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

    Maqola198824 iqtibos
    ABI

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

    Andrey A. Toropov, Alla P. Toropova

    Maqola200214 iqtibos
    ABI

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

    David Weininger

    Maqola199013 iqtibos
    ABI

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

    Andrey A. Toropov, Alla P. Toropova

    Maqola200113 iqtibos
    ABI

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

    David Vidal, Michael Thormann, Miquel Pons

    Maqola200512 iqtibos
    ABI

  6. QSAR modeling of acute toxicity by balance of correlations

    Andrey A. Toropov, Bakhtiyor Rasulev, Jerzy Leszczyński

    Maqola200812 iqtibos
    ABI

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

    David Weininger, Arthur Weininger, J. L. Weininger

    Maqola198911 iqtibos
    ABI

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

    Andrey A. Toropov, Alla P. Toropova

    Maqola200211 iqtibos
    ABI

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

    Andrey A. Toropov, Emilio Benfenati

    Maqola20068 iqtibos
    ABI

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

    Tomasz Puzyn, Aleksandra Mostrąg, Noriyuki Suzuki +1

    Maqola20087 iqtibos
    ABI

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

    Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis +3

    MaqolaOchiq kirish20066 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

    MaqolaOchiq kirish20066 iqtibos
    ABI

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

    David Vidal, Michael Thormann, Miquel Pons

    Maqola20066 iqtibos
    ABI

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

    Andrey A. Toropov, Emilio Benfenati

    MaqolaComputational Drug Discovery MethodsCurrent Drug Discovery Technologies20075 iqtibos
    ABI

  15. 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

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

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

    MaqolaOchiq kirish20075 iqtibos
    ABI

  17. Quantitative structure–pharmacokinetic relationship modelling

    Marie-Odile Fouchécourt, Martin Béliveau, Kannan Krishnan

    Maqola20015 iqtibos
    ABI

  18. 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 A20054 iqtibos
    ABI

  19. 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 Chemistry20084 iqtibos
    ABI

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

    VK Gombar, VK Kapoor

    Maqola19904 iqtibos
    ABI

  21. 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

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

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

    Maqola20084 iqtibos
    ABI

  23. QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives Towards Rats: Comparative Analysis by MLRA and Optimal Descriptors

    Andrey A. Toropov, Bakhtiyor Rasulev, Jerzy Leszczyński

    Maqola20074 iqtibos
    ABI

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

    Supratim Ray, Chandana Sengupta, Kunal Roy

    MaqolaOchiq kirish20083 iqtibos
    ABI

  25. 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