Araştırma Makalesi

GraPNet: Protein-ligand interaction prediction based on graph learning

Cilt: 18 24 Ağustos 2026
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GraPNet: Protein-ligand interaction prediction based on graph learning

Öz

Pharmaceutical research and development are highly time-consuming and costly processes. As computer processing capabilities increase, computer-aided design becomes increasingly important. This study aims to determine protein-ligand interactions that underpin drug discovery and design, using computational methods to reduce the time and cost of laboratory studies. In this study, ligand SMILES representations and protein fingerprint representations were used. Graph Learning, a modern artificial intelligence methodology, effectively simulates biomolecular interactions in similar problems and achieved rapid, effective results in protein-ligand interaction detection, demonstrating 80.96% accuracy on an experimentally validated dataset. This marks a significant milestone in the drug design process and serves as a valuable guide in drug discovery and biotechnology.

Anahtar Kelimeler

Teşekkür

This work was conducted within the scope of the master's thesis (Thesis No. 895936).

Kaynakça

  1. N. Singh, P. Vayer, S. Tanwar, J. Poyet, K. Tsaioun and B. O. Villoutreix, “Drug discovery and development: introduction to the general public and patient groups,” Frontiers in Drug Discovery, vol. 3, 2023. https://doi.org/10.3389/fddsv.2023.1201419
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  3. A. B. Deore, J. R. Dhumane, R. Wagh and R. Sonawane, “The Stages of Drug Discovery and Development Process,” Asian Journal of Pharmaceutical Research and Development, vol. 7, no. 6, pp. 62-67, 2019. https://doi.org/10.22270/ajprd.v7i6.616
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  5. A. C. Pushkaran and A. A. Arabi, “From understanding disease s to drug design: can artificial intelligence bridge the gap?,” Artificial Intelligence Review, vol. 57, no. 4, 2024. https://doi.org/10.1007/s10462-024-10714-5
  6. T. C. Walther and M. Mann, Mass spectrometry–based proteomics in cell biology, vol. 190, Rockefeller University Press, 2010, pp. 491-500. https://doi.org/10.1083/jcb.201004052
  7. W. R. Pearson, “Finding Protein and Nucleotide Similarities with FASTA,” Current Protocols in Bioinformatics, vol. 53, no. 1, 2016. https://doi.org/10.1002/0471250953.bi0309s53
  8. R. Özçelik, H. Öztürk, A. Özgür and E. Özkırımlı, “ChemBoost: A Chemical Language Based Approach for Protein – Ligand Binding Affinity Prediction,” Molecular Informatics, vol. 40, no. 5, 2020. https://doi.org/10.1002/minf.202000212

Ayrıntılar

Birincil Dil

İngilizce

Konular

Modelleme ve Simülasyon

Bölüm

Araştırma Makalesi

Yayımlanma Tarihi

24 Ağustos 2026

Gönderilme Tarihi

8 Aralık 2025

Kabul Tarihi

30 Temmuz 2026

Yayımlandığı Sayı

Yıl 2026 Cilt: 18

Kaynak Göster

APA
Batbat, T., & Mürütsoy, S. (2026). GraPNet: Protein-ligand interaction prediction based on graph learning. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi, 18. https://doi.org/10.28948/ngumuh.1837582
AMA
1.Batbat T, Mürütsoy S. GraPNet: Protein-ligand interaction prediction based on graph learning. NÖHÜ Müh. Bilim. Derg. 2026;18. doi:10.28948/ngumuh.1837582
Chicago
Batbat, Turgay, ve Seda Mürütsoy. 2026. “GraPNet: Protein-ligand interaction prediction based on graph learning”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi 18 (Ağustos). https://doi.org/10.28948/ngumuh.1837582.
EndNote
Batbat T, Mürütsoy S (01 Ağustos 2026) GraPNet: Protein-ligand interaction prediction based on graph learning. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi 18
IEEE
[1]T. Batbat ve S. Mürütsoy, “GraPNet: Protein-ligand interaction prediction based on graph learning”, NÖHÜ Müh. Bilim. Derg., c. 18, Ağu. 2026, doi: 10.28948/ngumuh.1837582.
ISNAD
Batbat, Turgay - Mürütsoy, Seda. “GraPNet: Protein-ligand interaction prediction based on graph learning”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi 18 (01 Ağustos 2026). https://doi.org/10.28948/ngumuh.1837582.
JAMA
1.Batbat T, Mürütsoy S. GraPNet: Protein-ligand interaction prediction based on graph learning. NÖHÜ Müh. Bilim. Derg. 2026;18. doi:10.28948/ngumuh.1837582.
MLA
Batbat, Turgay, ve Seda Mürütsoy. “GraPNet: Protein-ligand interaction prediction based on graph learning”. Niğde Ömer Halisdemir Üniversitesi Mühendislik Bilimleri Dergisi, c. 18, Ağustos 2026, doi:10.28948/ngumuh.1837582.
Vancouver
1.Turgay Batbat, Seda Mürütsoy. GraPNet: Protein-ligand interaction prediction based on graph learning. NÖHÜ Müh. Bilim. Derg. 01 Ağustos 2026;18. doi:10.28948/ngumuh.1837582