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Teuku Rizky Noviandy
Interdisciplinary Innovation Research Unit, Graha Primera Saintifika, Aceh Besar 23771, Indonesia
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Journal : Journal of Computing Theories and Applications

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Classifying Beta-Secretase 1 Inhibitor Activity for Alzheimer’s Drug Discovery with LightGBM Noviandy, Teuku Rizky; Nisa, Khairun; Idroes, Ghalieb Mutig; Hardi, Irsan; Sasmita, Novi Reandy
Journal of Computing Theories and Applications Vol. 1 No. 4 (2024): JCTA 1(4) 2024
Publisher : Universitas Dian Nuswantoro

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62411/jcta.10129

Abstract

This study explores the utilization of LightGBM, a gradient-boosting framework, to classify the inhibitory activity of beta-secretase 1 inhibitors, addressing the challenges of Alzheimer's disease drug discovery. The study aims to enhance classification performance by focusing on overcoming the limitations of traditional statistical models and conventional machine-learning techniques in handling complex molecular datasets. By sourcing a dataset of 7298 compounds from the ChEMBL database and calculating molecular descriptors for each compound as features, we employed LightGBM in conjunction with a set of carefully selected molecular descriptors to achieve a nuanced analysis of compound activities. The model's efficiency was benchmarked against traditional machine-learning algorithms, revealing LightGBM's superior accuracy (84.93%), precision (87.14%), sensitivity (89.93%), specificity (77.63%), and F1-score (88.17%) in classifying beta-secretase 1 inhibitor activity. The study underscores the critical role of molecular descriptors in understanding drug efficacy, highlighting LightGBM's potential in streamlining the virtual screening process. Conclusively, the findings advocate for LightGBM's adoption in computational drug discovery, offering a promising avenue for advancing Alzheimer's disease therapeutic development by facilitating the identification of potential drug candidates with enhanced precision and reliability.
Co-Authors Abas, Abdul Hawil Abd Rahman, Sunarti Abrar , Tajul Adi Purnawarman, Adi Afidh, Razief Perucha Fauzie Afjal, Mohd Ahmad Watsiq Maula Ahmad, Noor Atinah Ahsya, Yahdina Alfharijy, Muhammad Daffa Amalina, Faizah Amirah, Kelsy Amri Amin Anisah Aprianto . Apriliansyah, Feby Asep Rusyana Azhar, Fauzul Azzuhry , Haikal Bahri, Ridzky Aulia BAKRI, TEDY KURNIAWAN Dahlawy, Arriz Dharma, Aditia Dian Handayani Dimas Chaerul Ekty Saputra Earlia, Nanda Effendy, Amalia Eko Suhartono El-Shazly, Mohamed Emran, Talha Bin Enitan, Seyi Samson Essy Harnelly Faisal, Farassa Rani Fajri, Irfan Fatani, Muhammad Fauzi, Fazlin Mohd Furqan, Nurul Ghazi Mauer Idroes Hafizah, Iffah Hardi, Irsan Hardia, Natasha Athira Keisha Hewindati, Yuni Tri Hidayatullah, Ferdy Hilal, Iin Shabrina Hizir Sofyan Husdayanti, Noviana Idroes, Ghalieb Mutig Idroes, Ghifari Maulana Imelda, Eva Imran Imran Irma Sari Irvanizam, Irvanizam Isra Firmansyah, Isra Kadri, Mirzatul Khairan Khairan Khairul, Mhd Khairul, Moh Khairun Nisa Kruba, Rumaisa Kurniadinur, Kurniadinur Kusumo, Fitranto Lala, Andi Lindawati Lindawati Mahyuddin Mahyuddin Maimun Syukri, Maimun Mardalena, Selvi Maria Paristiowati Marwan Marwan Maulana, Aga Maulydia, Nur Balqis Misbullah, Alim Mohamed Yusof, Nur Intan Saidaah Mohd Fauzi, Fazlin Muhammad Adam, Muhammad Muhammad Faisal Muhammad Subianto Muhammad Yanis Muhammad Yusuf Muhtadin Muhtadin Mukhlisuddin Ilyas Muliadi Mursyida, Waliam Muslem Muslem, Muslem Mutaqin, Raihan Nainggolan, Sarah Ika Niode, Nurdjannah Jane Nizamuddin Nizamuddin Nurleila, Nurleila Patwekar, Mohsina Rahmawati, Cut Raihan Raihan, Raihan Ramadeska, Siti Raudhatul Jannah Ray, Samrat Razief Perucha Fauzie Afidh Rinaldi Idroes Ringga, Edi Saputra Rizkia, Tatsa RR. Ella Evrita Hestiandari Ryan Setiawan Safhadi, Aulia Al-Jihad Sasmita, Novi Reandy Satrio, Justinus Sofyan, Rahmi Solly Aryza Souvia Rahimah Sufri, Rahmat sufriani, sufriani Sugara, Dimas Rendy Suhendra , Rivansyah Suhendra, Rivansyah Suhendrayatna Suhendrayatna Suryadi Suryadi Syahyana, Ahmad Taufiq Karma Teuku Zulfikar TRINA EKAWATI TALLEI Utami, Resty Tamara Yandri, Erkata Zahriah, Zahriah Zhilalmuhana, Teuku Zuchra Helwani, Zuchra Zulkarnain Jalil Zurnila Marli Kesuma