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Computational Drug Discovery Methods

186 works

  1. QSPR MODELING OF METAL HALIDES LATTICE ENTHALPIES

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

    ArticleComputational Drug Discovery MethodsAnales De La Asociacion Quimica Argentina20060 citations
    ABI

  2. In silico Discovery of Novel Tyrosinase Inhibitors using Atom Based Linear Indices

    Gerardo M. Casañola‐Martín, Yovani Marrero‐Ponce, Mahmud Khan +3

    ArticleComputational Drug Discovery Methods20060 citations
    ABI

  3. 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

  4. 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

  5. Multi-stage Mass Spectral Analysis of Montelukast

    Guo Chun-hong

    ArticleAnalytical Chemistry and ChromatographyQilu Pharmaceutical Affairs20070 citations
    ABI

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

    Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati

    ArticleComputational Drug Discovery MethodsMolecular Diversity20090 citations
    ABI

  7. QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations

    Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati +1

    ArticleComputational Drug Discovery MethodsMolecular Diversity20090 citations
    ABI

  8. QSPR modeling of enthalpies of formation for organometallic compounds by SMART‐based optimal descriptors

    Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati +1

    ArticleComputational Drug Discovery MethodsJournal of Computational Chemistry20090 citations
    ABI

  9. Serotonin Precursor 5-Hydroxytryptophan Disturbs the Protective Effect of Low Doses of Antibodies to S100B Protein during the Formation of Long-Term Sensitization

    R. R. Tagirova, A. Kh. Timoshenko, Х. Л. Гайнутдинов +2

    ArticleS100 Proteins and AnnexinsBulletin of Experimental Biology and Medicine20090 citations
    ABI

  10. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

    Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati +2

    ArticleComputational Drug Discovery MethodsEuropean Journal of Medicinal Chemistry20100 citations
    ABI

  11. Topological modeling of the reactive capacity and biological activity of some amino-polysaccharides

    B. Askarov, Б. Л. Оксенгендлер, N. N. Turaeva +1

    ArticleComputational Drug Discovery MethodsJournal of Structural Chemistry20110 citations
    ABI

  12. Modeling an Active Peptide Conformation and Design a Competitive Inhibitory Peptide for HMG-CoA Reductase

    Valeriy V. Pak, Vladimir N. Shin, L. M. Yun

    ChapterRNA and protein synthesis mechanismsSpringer proceedings in physics20110 citations
    ABI

  13. Conformational analysis of yvae peptide derivatives

    Valeriy V. Pak, Dae Young Kwon, L. M. Yun +3

    ArticleFree Radicals and AntioxidantsChemistry of Natural Compounds20120 citations
    ABI

  14. Isolation and Characterization of Angiotensin-Converting Enzyme Inhibitors from Agkistrodon halys halys Venom

    V. M. L’vov, É. S. Sadykov, E. S. Yunusova +1

    ArticleProtein Hydrolysis and Bioactive PeptidesChemistry of Natural Compounds20130 citations
    ABI

  15. T-odd correlations in (n, αγ) reactions

    И. С. Окунев, Yu. M. Tchuvil’sky

    ArticleComputational Drug Discovery MethodsPhysics of Particles and Nuclei Letters20130 citations
    ABI

  16. The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application

    Andrey A. Toropov, Alla P. Toropova, Aleksandar M. Veselinović +8

    ArticleComputational Drug Discovery MethodsCombinatorial Chemistry & High Throughput Screening20150 citations
    ABI

  17. PERSONALIZED STATIN THERAPY IN IMPROVING THE TREATMENT OF CORONARY ARTERY DISEASE AND ATHEROSCLEROSIS

    Umidakhon Makhmudova, Sh. U. Hoshimov, G. J. Abdullayeva +2

    ArticlePharmacogenetics and Drug MetabolismEurasian heart journal20150 citations
    ABI

  18. Reply: How Do the New Definitions for Multidrug-Resistant Tuberculosis Treatment Outcomes Really Perform?

    Mathieu Bastard, Maryline Bonnet, Philipp du Cros +9

    OtherTuberculosis Research and EpidemiologyAmerican Journal of Respiratory and Critical Care Medicine20150 citations
    ABI

  19. Case study: Matched molecular pairs approach in QSAR modelling

    Fatima Аdilova, Alisher Ikramov

    ArticleComputational Drug Discovery Methods20170 citations
    ABI

  20. Efficient synthesis of tetrazole derivatives of cytisine using the azido-Ugi reaction

    Danil P. Zarezin, Adil Kabylda, Валентина И. Виноградова +3

    ArticleBiochemical and Structural CharacterizationTetrahedron20180 citations
    ABI

  21. Molecular-biological characteristics of triple negative breast cancer

    N. E. Atakhanova, Dilbar Muradovna Almuradova, I. A. Dudina

    ArticleAdvanced Breast Cancer TherapiesRussian Journal of Biotherapy20180 citations
    ABI

  22. Mathematical modeling of refractive index based on machine learning (kNN-QSPR) method

    Rifkat Davronov, Bakhtiyor Rasulev, Fatima Аdilova

    ArticleComputational Drug Discovery Methods20200 citations
    ABI

  23. Synthesis of the Three Mixed-Ligand Metal Complexes and One Organic Salt of 3,5-Dinitrobenzoic Acid for Biopharmaceutical Optimization Through Monoethanol-Amine. Structures and Dft Studies of Complexes

    Avazbek B. Ibragimov, Jamshid Ashurov, Aziz B. Ibragimov +1

    ArticleMetal complexes synthesis and propertiesSSRN Electronic Journal20200 citations
    ABI

  24. Phytoconstituents and Medicinal Plants for Anticancer Drug Discovery: Computational Identification of Potent Inhibitors of PIM1 Kinase

    Farah Anjum, Taj Mohammad, Abdulraheem Ali Almalki +3

    ArticleCancer Mechanisms and TherapyOMICS A Journal of Integrative Biology20210 citations
    ABI

  25. Identification of Bioactive Compounds of the Endophytic Fungus <i>Aspergillus egypticus</i>-HT166S Inhibiting the Activity of Pancreatic α-Amylase

    D. M. Ruzieva, T.G. Gulyamova, Saodat Nasmetova +2

    ArticleComputational Drug Discovery MethodsTurkish Journal of Pharmaceutical Sciences20210 citations
    ABI