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Journal : Journal of Computing Theories and Applications

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 Afjal, Mohd Agustina, Maulidar Ali, Najabat Amalina, Faizah Apriliansyah, Feby Attari, Muhammad Umer Quddoos Ayu Puspitasari, Ayu Bani, Nor Yasmin binti Mhd Bruyn, Chané de Chairunnisa, Rizka Çoban, Mustafa Necati Dahlia, Putri Devi, N. Chitra Duwal, Niroj Eddy Gunawan, Eddy Eko Suhartono Emran, Talha Bin Fadila, Sintia Fajri, Irfan Fazli, Qalbin Salim Fijay, Ade Habya Fikri, Mumtaz Kemal Fitriyani Fitriyani Furqan, Nurul Ghazi Mauer Idroes Hadiyani, Rahmilia Hafizah, Iffah Hamaguchi, Yoshihiro Hapzi Ali Hardia, Natasha Athira Keisha Hidayatullah, Ferdy Hironimus Kihwili, Erick HUMAM, RAIS AULIA Idroes, Ghifari Maulana Idroes, Rinadi Iin Shabrina Hilal Irsan Hardi Irvanizam, Irvanizam Isaack Delya, Mussa Kadri, Mirzatul Khairan Khairan Khairul, Mhd Khairun Nisa Kusumo, Fitranto Lala, Andi Majid, M. Shabri Abd Majumder, Shapan Chandra Mardayanti, Ulfa Marsellindo, Rio Maulana, Aga Maulana, Ar Razy Ridha Maulidar, Putri Mirza, Muhammad Alfin Falha Muhammad Subianto Muksalmina Muksalmina Mursyida, Waliam Nghiem, Xuan-Hoa Nurleila, Nurleila Pernici, Andreea Phonna, Rahmatil Adha Prasetio, Rasi Qashmal, Muhammad Ray, Samrat Razief Perucha Fauzie Afidh Rimal Mahdani Rinaldi Idroes Ringga, Edi Saputra Salim Fazli, Qalbin Salimullah, Abul Hasnat Muhammed Saputra, Fachri Eka Saputra, Jumadil Sasmita, Novi Reandy Sikdar, Asaduzzaman Sofyan Syahnur Sofyan, Rahmi Souvia Rahimah Stancu, Stelian sufriani, sufriani Sugara, Dimas Rendy Sugeng Santoso Suhendrayatna Suhendrayatna Suriani Suriani Suwal, Sunil Syahyana, Ahmad T. Zulham Teuku Rizky Noviandy Thahira, Zia Utami, Resty Tamara Wiranatakusuma, Dimas Bagus Zahriah, Zahriah Zhilalmuhana, Teuku Zikra, Naswatun