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All Journal Jurnal Kedokteran dan Kesehatan : Publikasi Ilmiah Fakultas Kedokteran Universitas Sriwijaya Indonesian Journal of Pharmaceutical Science and Technology MNJ (Malang Neurology Journal) Jurnal Ilmiah Kedokteran Wijaya Kusuma Universa Medicina Journal of Medicine and Health Jurnal Ilmu Kedokteran dan Kesehatan Jurnal Medika Malahayati Jurnal Pendidikan Kedokteran Indonesia: The Indonesian Journal of Medical Education Health and Medical Journal Medika Kartika : Jurnal Kedokteran dan Kesehatan Jurnal Ilmiah Kesehatan Jurnal Prima Medika Sains Keluwih: Jurnal Kesehatan dan Kedokteran Indonesian Journal of Cancer Journal of Medicine and Health
Ardo Sanjaya
Maranatha Christian University
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Computer Science & IT Dentistry Health Professions Immunology & microbiology Medicine & Pharmacology Neuroscience Nursing Public Health Veterinary

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Journal : Indonesian Journal of Pharmaceutical Science and Technology

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Machine Learning Based QSAR Model for Screening PPAR-gamma Stimulator Nirwana, Edwin; Nugraha, Gaga Irawan; Ariyanto, Eko Fuji; Sanjaya, Ardo
Indonesian Journal of Pharmaceutical Science and Technology Vol 12, No 3 (2025)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v12i3.46916

Abstract

Type-2 diabetes (DM2) is still growing into a global problem. Decreased insulin sensitivity is the main mechanism causing DM2. PPAR-gamma has been shown to have a direct relationship with insulin sensitivity. This study aimed to develop a machine-learning model to evaluate phytochemical compounds’ activity as a PPAR-gamma agonist. The dataset used for modeling was procured from the ChEMBL database. A total of 3668 substances were retained after null and duplicate values were removed. Canonical SMILES were collected and described to generate an extended connectivity fingerprint, which was then used to predict the pEC50 value. The machine learning-generated model was then used to predict 2846 phytochemical compounds from the KEGG database. This study uses the Light gradient-based machine learning method. The performance of the model was evaluated using Root Mean Square Error (RMSE) and R-square (R2) of 0.63 and 0.73, respectively. Afterward, the model was used to predict phytochemical compounds. Five compounds with the lowest EC50 were obtained: Pedilstatin (60.05 nM), Gnididin (64.29 nM), Paclitaxel (98.93 nM), Vincristine (113.9 nM), and Camellidin II (129.72 nM). Further research regarding the direct effect of PPAR-gamma needs to be tested on these five compounds. Machine learning models will save time and resources for drug discovery or repurposing previously used drugs.
Co-Authors Abraham Adiwidjaja Sutjiono Abraham Adiwidjaja Sutjiono Abram P Tanuatmadja Ade K Surawijaya Ade Kurnia Surawijaya Alyssa F Ryanto Arief Budiono Camillo, Keyshia Valentine Christine Sugiarto Christine Sugiarto, Christine Daniel Welson Daud, Fari Ananda Decky Gunawan, Decky Dedeh Supantini Demes Chornelia Martantiningtyas Dhyfa, Najwa aulia Diana K Jasaputra Diana Krisanti Jasaputra Diana Krisanti Jasaputra Dominika, Katharina Ellen Edwin, Christian Eko Fuji Ariyanto Fanny Rahardja Fellicia Tan Fen Tih Fen Tih Fidelia, Catrinne Gaga Irawan Nugraha Ginting, Justin Gunadi, Julia Windi Hana Ratnawati HANA RATNAWATI Hutagalung, Albert Rodney Indah Kusuma Dewi, Indah Kusuma Indriany, Dini Irna Permanasari Gani Ishak, Lani Jason, Daniel Jeremi Christianto Jalil Tanggulungan Jeremi Christianto Jalil Tanggulungan Julia W Gunadi Julia Windi Gunadi Julia Windi Gunadi Kasnadi, Crystallica Luna Katherine Marcella Kwan, Clarissa Liliana, Teresa Limdawati Kwee Mangape, Hiro Salomo Maratantiningtyas, Demes Chornelia Miguna, Landry Natasia, Caroline Putri Nathania, Kezia Nirwana, Edwin Octavallen, Andri Octavia, Chitra Oeij Anindita Adhika Pamungkas, Raden Aprian Surya Putra Pratono, Dono Raden Ghita Sariwidyantry Rizamena, Melya Ikbar Ronald Jonathan Ronald Jonathan, Ronald Rosali, Alexandrina Everdine Rudijanto, Yohanes Rumanti, Rizna Tyrani Saiman, Erik Dwikurnia Sariwidyantry, Raden Ghita Selonan Susang Obeng Sihotang, Sharon Kolose Siringo Ringo, Nalaraty Wahyu Soekmadji, Peter Nugraha Sylvia Tanumihardja Tangano, Justin Javier Tanuwijaya, Farrell Teresa Lilliana Wargasetya Valerie, Rachel Vanessa Agatha Wijaya Waty, Wenny Yusuf, Inez Felia