Computational Drug Discovery Methods

186 works

1. GrapheNet: a deep learning framework for predicting the physical and electronic properties of nanographenes using images

   Tommaso Forni, Matteo Baldoni, Fabio Le Piane +1

   ArticleMachine Learning in Materials ScienceScientific Reports20240 citations

   ABIABI:AkademIndex/openalex/2024.article.001036

2. SVM-ERFE: An Enhanced Method for Identification of Metastatic and Relapsing Nature of Breast Cancer

   Abhijit Kumar, Sumit Kumar, Kévin Riou +3

   ArticleMachine Learning in Bioinformatics20240 citations

   ABIABI:AkademIndex/openalex/2024.article.001153

3. Comparative analysis of QSAR feature selection methods

   Rifkat Davronov, Samariddin Kushmuratov

   ArticleComputational Drug Discovery MethodsAIP conference proceedings20240 citations

   ABIABI:AkademIndex/openalex/2024.article.002262

4. Identification of biological markers in cancer disease using explainable artificial intelligence

   Muhammad Shahzad, Ruhal Lohana, Khursheed Aurangzeb +5

   ArticleComputational Drug Discovery MethodsInternational Journal of Imaging Systems and Technology20240 citations

   ABIABI:AkademIndex/openalex/2024.article.003380

5. The concept of complexity and nanoscience

   Б. Л. Оксенгендлер, А Х Аширметов, N. N. Turaeva +6

   ArticleComputational Drug Discovery MethodsAIP conference proceedings20240 citations

   ABIABI:AkademIndex/openalex/2024.article.004435

6. Similarity Analysis of Computer-Generated and Commercial Libraries for Targeted Biocompatible Coded Amino Acid Replacement

   Markus Meringer, Gerardo M. Casañola‐Martín, Bakhtiyor Rasulev +1

   ArticleChemical Synthesis and AnalysisInternational Journal of Molecular Sciences20240 citations

   ABIABI:AkademIndex/openalex/2024.article.008974

7. Computerized Molecular Docking for the Computational Binding Efficiency of PET Radiotracers:A Comprehensive Workflow

   Abraham P. Lee, Thomas Werner, Abass Alavi +2

   ArticleComputational Drug Discovery MethodsUniversity of Southern Denmark Research Portal (University of Southern Denmark)20240 citations

   ABIABI:AkademIndex/openalex/2024.article.011260

8. GALOGEN O‘RINBOSARLAR SAQLAGAN ATSETILEN SPIRTLARINI OKSIDLASH ASOSIDA KETONLAR SINTEZI

   Санъат САМАТОВ, Одилжон ЗИЯДУЛЛАЕВ, Саида АБДУРАХМАНОВА +2

   ArticleSynthesis of β-Lactam CompoundsŬzMU habarlari.20240 citations

   ABIABI:AkademIndex/openalex/2024.article.012618

9. RETRACTED: Voltammetry in the pharmaceutical analysis: A review

   Sergey Aronbaev, Dmitry Aronbaev, D.Z. Isakova

   Review articleAdvanced Chemical Sensor TechnologiesBIO Web of Conferences20240 citations

   ABIABI:AkademIndex/openalex/2024.review-article.000113

10. TabNet and TabTransformer: Novel Deep Learning Models for Chemical Toxicity Prediction in Comparison With Machine Learning

    Firas Mahmood Mustafa, Ali Fawzi Al‐Hussainy, Hardik Doshi +10

    ArticleComputational Drug Discovery MethodsJournal of Applied Toxicology20250 citations

    ABIABI:AkademIndex/openalex/2025.article.000260

11. Universal data-driven models to estimate the solubility of anti-cancer drugs in supercritical carbon dioxide: Correlation development and machine learning modeling

    Farag M. A. Altalbawy, Nadhir N.A. Jafar, Dharmesh Sur +10

    ArticlePhase Equilibria and ThermodynamicsJournal of CO2 Utilization20250 citations

    ABIABI:AkademIndex/openalex/2025.article.000512

12. A robust and interpretable graph neural network-based protocol for predicting p-glycoprotein substrates

    Kuang-Cheng Hsu, Peihua Wang, Bo‐Han Su +1

    ArticleComputational Drug Discovery MethodsBriefings in Bioinformatics20250 citations

    ABIABI:AkademIndex/openalex/2025.article.000817

13. Computational Analysis of Benzenoid Systems Using Valency‐Based Entropy Metrics and Topological Indices

    Muhammad Kamran, Muhammad Nadeem, Manal Elzain Mohamed Abdalla +2

    ArticleGraph theory and applicationsComplexity20250 citations

    ABIABI:AkademIndex/openalex/2025.article.001998

14. Preparation of AuSe-BNPs/CFME and its high-sensitivity simultaneous detection of caffeic acid and dihydrotanshinone I

    Han Cheng, Yanbing Pan, Tao FANG +7

    ArticleComputational Drug Discovery MethodsChemical Engineering Journal20250 citations

    ABIABI:AkademIndex/openalex/2025.article.002412

15. Machine learning estimation and optimization for evaluation of pharmaceutical solubility in supercritical carbon dioxide for improvement of drug efficacy

    Hadil Faris Alotaibi, Chou‐Yi Hsu, Fadhil Faez Sead +7

    ArticleComputational Drug Discovery MethodsScientific Reports20250 citations

    ABIABI:AkademIndex/openalex/2025.article.003214

16. Identification of Phytochemicals as Promising GSK-3β Inhibitors for Cancer Therapeutic Potential Through Virtual Screening, Molecular Docking, MD Simulation and MM-PBSA Calculation

    Mohamed J. Saadh, Wael Sheet Hussein, Karar H. Alfarttoosi +10

    ArticleComputational Drug Discovery MethodsJournal of Computational Biophysics and Chemistry20250 citations

    ABIABI:AkademIndex/openalex/2025.article.004989

17. MOLECULAR-GENETIC CHARACTERIZATION OF THE SPECIES ERYX MILIARIS (SQUAMATA: BOIDAE) DISTRIBUTED IN UZBEKISTAN

    Abdurakhim Kuchboev, Oybek Amirov, A.A. Yuldoshkhonov

    ArticleAnimal Diversity and Health StudiesBIOLOGICAL SCIENCES OF KAZAKHSTAN20250 citations

    ABIABI:AkademIndex/openalex/2025.article.005349

18. Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences

    Andrey A. Toropov, Alla P. Toropova, В. О. Кудышкин +3

    ArticleFractal and DNA sequence analysisBiosystems20250 citations

    ABIABI:AkademIndex/openalex/2025.article.007851

19. The Identification of Gyrophoric Acid, a Phytochemical Derived from Lichen, as a Potent Inhibitor for Aggregation of Amyloid Beta Peptide: In Silico and Biochemical Evaluation

    Meixia Yang, Haitao Hu, Jin Gao +6

    ArticleComputational Drug Discovery MethodsInternational Journal of Molecular Sciences20250 citations

    ABIABI:AkademIndex/openalex/2025.article.008171

20. Design, synthesis, and evaluation of novel quinazoline derivatives as potent EGFR inhibitors: In silico and in vitro approaches

    Mohamed J. Saadh, Tamara Nazar Saeed, Karar H. Alfarttoosi +9

    ArticleQuinazolinone synthesis and applicationsComputers in Biology and Medicine20250 citations

    ABIABI:AkademIndex/openalex/2025.article.009139

21. Robust classification frameworks for oxide nanomaterials assisted by machine learning

    Wei Ju, Usama S. Altimari, Raman Kumar +9

    ArticleNanoparticles: synthesis and applicationsChemical Papers20250 citations

    ABIABI:AkademIndex/openalex/2025.article.010634

22. INTEGRATION OF ARTIFICIAL INTELLIGENCE AND NATURAL COMPOUNDS IN DRUG DEVELOPMENT

    Kuriyazova, Saodat, Muzaparov, Azizbek

    ArticleComputational Drug Discovery MethodsZenodo (CERN European Organization for Nuclear Research)20250 citations

    ABIABI:AkademIndex/openalex/2025.article.014716

23. INTEGRATION OF ARTIFICIAL INTELLIGENCE AND NATURAL COMPOUNDS IN DRUG DEVELOPMENT

    Kuriyazova, Saodat, Muzaparov, Azizbek

    ArticleComputational Drug Discovery MethodsZenodo (CERN European Organization for Nuclear Research)20250 citations

    ABIABI:AkademIndex/openalex/2025.article.014736

24. Innovative Approaches in Drug Discovery by Leveraging Molecular Ecology for the Identification of Novel Therapeutics

    Izzatilla Khaydarov

    ArticleMetabolomics and Mass Spectrometry StudiesNatural and Engineering Sciences20250 citations

    ABIABI:AkademIndex/openalex/2025.article.016835

25. Guided Ensemble Stacking Method for Predicting Biological Activities of Compounds

    Azar Shamloo, Jack A. Tuszyński, Yun K. Tam +1

    ArticleComputational Drug Discovery MethodsChemical Biology & Drug Design20250 citations

    ABIABI:AkademIndex/openalex/2025.article.017257