Computational Drug Discovery Methods

186 works

1. Structure-Hepatoprotective Activity Relationship Study of Iridoids

   Durbek Usmanov, Bakhtiyor Rasulev, В. Н. Сыров +2

   ArticlePhytochemistry and Biological ActivitiesInternational Journal of Quantitative Structure-Property Relationships20202 citations

   ABIABI:AkademIndex/openalex/2020.article.000882

2. Channelopathy Activity Of A-41(Propyl Ester of Gallic Acid): Experimental and Computational Study of Antihypertensive Activity

   Shodiyakhon Sodiqova, Shokhida Kadirova, Anvar Zaynabiddinov +8

   ArticleComputational Drug Discovery MethodsTrends in Sciences20252 citations

   ABIABI:AkademIndex/openalex/2025.article.001660

3. Comparison of QSPR models of octanol/water partition coefficient for vitamins and non vitamins

   Ivan Raška, Andrey A. Toropov

   ArticleComputational Drug Discovery MethodsEuropean Journal of Medicinal Chemistry20062 citations

   ABIABI:AkademIndex/openalex/2026.other.347936

4. A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton

   Malakhat A. Turabekova, Bakhtiyor Rasulev

   ArticlePlant-based Medicinal ResearchMolecules20042 citations

   ABIABI:AkademIndex/openalex/2026.other.351262

5. Comparison of QSPR Models Based on Hydrogen-Filled Graphs and on Graphs of Atomic Orbitals

   Andrey A. Toropov, Alla P. Toropova, İvan Gutman

   ArticleComputational Drug Discovery MethodsUniversity of Zagreb University Computing Centre (SRCE)20052 citations

   ABIABI:AkademIndex/openalex/2026.other.355741

6. 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

   ABIABI:AkademIndex/openalex/2026.other.362653

7. QSPR Modeling of the Reactivity Parameters of Monomers in Radical Copolymerizations

   Andrey A. Toropov, В. О. Кудышкин, Н. Л. Воропаева +2

   ArticleComputational Drug Discovery MethodsJournal of Structural Chemistry20042 citations

   ABIABI:AkademIndex/openalex/2026.other.365827

8. Design of Tetrapeptides as a Competitive Inhibitor for HMG-CoA Reductase and Modeling Recognized Sequence as a β-Turn Structure

   Valeriy V. Pak, Olim K. Khojimatov, Aleksandr V. Pak +2

   ArticleRNA and protein synthesis mechanismsInternational Journal of Peptide Research and Therapeutics20222 citations

   ABIABI:AkademIndex/openalex/2026.other.407905

9. Comparison of the molecular descriptors efficiency in modeling the structure-activity relationship

   Fatima Аdilova, Bakhtiyor Rasulev, Rifkat Davronov

   ArticleComputational Drug Discovery Methods2019 International Conference on Information Science and Communications Technologies (ICISCT)20192 citations

   ABIABI:AkademIndex/openalex/2026.other.450679

10. QSAR of the testosterone binding globulin affinity by means of correlation weighting of local invariants of the graph of atomic orbitals

    Ivan Raška, Andrey A. Toropov

    ArticleMolecular spectroscopy and chiralityBioorganic & Medicinal Chemistry20052 citations

    ABIABI:AkademIndex/openalex/2026.other.488311

11. New tyrosinase inhibitors selected by atomic linear indices-based classification models

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

    ArticleComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry Letters20051 citations

    ABIABI:AkademIndex/openalex/2005.article.000045

12. 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

    ABIABI:AkademIndex/openalex/2005.article.000068

13. Structure-toxicity relationships of nitroaromatic compounds

    Olexandr Isayev, Bakhtiyor Rasulev, Leonid Gorb +1

    ArticleComputational Drug Discovery MethodsMolecular Diversity20061 citations

    ABIABI:AkademIndex/openalex/2006.article.000017

14. QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES

    Andrey A. Toropov, Alla P. Toropova, Ivan Raška

    ArticleComputational Drug Discovery MethodsEuropean Journal of Medicinal Chemistry20071 citations

    ABIABI:AkademIndex/openalex/2007.article.000055

15. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

    Andrey A. Toropov, Emilio Benfenati

    ArticleComputational Drug Discovery MethodsBioorganic & Medicinal Chemistry20081 citations

    ABIABI:AkademIndex/openalex/2008.article.000042

16. SMILES‐based optimal descriptors: QSAR analysis of fullerene‐based HIV‐1 PR inhibitors by means of balance of correlations

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

    ArticleComputational Drug Discovery MethodsJournal of Computational Chemistry20091 citations

    ABIABI:AkademIndex/openalex/2009.article.000027

17. <i>Aconitum</i>and<i>Delphinium</i>Diterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach

    Malakhat A. Turabekova, Bakhtiyor Rasulev, F. N. Dzhakhangirov +3

    ArticlePlant-based Medicinal ResearchJournal of Environmental Science and Health Part C20141 citations

    ABIABI:AkademIndex/openalex/2014.article.000072

18. Biodiversity, drug discovery, and the future of global health: Introducing the biodiversity to biomedicine consortium, a call to action

    Vidushi S. Neergheen, Almas Taj Awan, Yusuf Baran +15

    Review articleBiotechnology and Related FieldsJournal of Global Health20171 citations

    ABIABI:AkademIndex/openalex/2017.review-article.000005

19. Periodic table of elements, Mendeleev's periodic table: history, achievements and problems

    Б. Л. Оксенгендлер, Kamil Mukimov, Renat R. Letfullin +3

    ArticleHistory and advancements in chemistryBulletin of National University of Uzbekistan Mathematics and Natural Sciences20191 citations

    ABIABI:AkademIndex/openalex/2019.article.000912

20. A comparative analysis of the ensemble methods for drug design

    Rifkat Davronov, Fatima Аdilova

    ArticleComputational Drug Discovery MethodsAIP conference proceedings20211 citations

    ABIABI:AkademIndex/openalex/2021.article.000413

21. Prediction of COVID-19 manipulation by selective ACE inhibitory compounds of Potentilla reptant root: In silico study and ADMET profile

    Yuan Xu, Mahmood Al-Mualm, Ermias Mergia Terefe +12

    ArticleComputational Drug Discovery MethodsArabian Journal of Chemistry20221 citations

    ABIABI:AkademIndex/openalex/2022.article.000118

22. The system of self-consistent QSPR-models for refractive index of polymers

    Andrey A. Toropov, Alla P. Toropova, В. О. Кудышкин

    ArticleComputational Drug Discovery MethodsStructural Chemistry20221 citations

    ABIABI:AkademIndex/openalex/2022.article.000702

23. An exploration of the binding prediction of anatoxin-a and atropine to acetylcholinesterase enzyme using multi-level computer simulations

    Showkat Ahmad Mir, Jamoliddin Razzokov, V. Mukherjee +2

    ArticleCholinesterase and Neurodegenerative DiseasesPhysical Biology20231 citations

    ABIABI:AkademIndex/openalex/2023.article.000875

24. Modeling of hydrophobic tetrapeptides as a competitive inhibitor for HMG-CoA reductase

    Valeriy V. Pak, Ш. Ш. Сагдуллаев, Aleksandr V. Pak +1

    ArticlePlant biochemistry and biosynthesisJournal of Molecular Structure20231 citations

    ABIABI:AkademIndex/openalex/2023.article.001469

25. Effects of dihydroquercetin, 1-aryltetrahydroisoquinoline, and conjugate on the functional condition mitochondrial membrane of the rat liver

    Zafarjon Ernazarov, Mamurjon K. Pozilov, Muzaffar I. Asrarov +1

    ArticleComputational Drug Discovery MethodsNova Biotechnologica et Chimica20231 citations

    ABIABI:AkademIndex/openalex/2023.article.003874