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All Journal Jurnal Bisnis Tani Jurnal Abdi Insani Narra J Brilliance: Research of Artificial Intelligence Jurnal Teknologi Informasi Heca Journal of Applied Sciences Malacca Pharmaceutics INSANTA: JURNAL PENGABDIAN KEPADA MASYARAKAT Leuser Journal of Environmental Studies Ekonomikalia Journal of Economics Journal of Educational Management and Learning Infolitika Journal of Data Science Grimsa Journal of Science Engineering and Technology Journal of Computer Science Advancements
Suhendra, Rivansyah
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Journal : Malacca Pharmaceutics

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Integrating Genetic Algorithm and LightGBM for QSAR Modeling of Acetylcholinesterase Inhibitors in Alzheimer's Disease Drug Discovery Noviandy, Teuku Rizky; Maulana, Aga; Idroes, Ghazi Mauer; Maulydia, Nur Balqis; Patwekar, Mohsina; Suhendra, Rivansyah; Idroes, Rinaldi
Malacca Pharmaceutics Vol. 1 No. 2 (2023): October 2023
Publisher : Heca Sentra Analitika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.60084/mp.v1i2.60

Abstract

This study explores the use of Quantitative Structure-Activity Relationship (QSAR) studies using genetic algorithm (GA) and LightGBM to search for acetylcholinesterase (AChE) inhibitors for Alzheimer's disease. The study uses a dataset of 6,157 AChE inhibitors and their IC50 values. A LightGBM model is trained and evaluated for classification performance. The results show that the LightGBM model achieved high performance on the training and testing set, with an accuracy of 92.49% and 82.47%, respectively. This study demonstrates the potential of GA and LightGBM in the drug discovery process for AChE inhibitors in Alzheimer's disease. The findings contribute to the drug discovery process by providing insights about AChE inhibitors that allow more efficient screening of potential compounds and accelerate the identification of promising candidates for development and therapeutic use.
Evaluation of Machine Learning Methods for Identifying Carbonic Anhydrase-II Inhibitors as Drug Candidates for Glaucoma Noviandy, Teuku Rizky; Imelda, Eva; Idroes, Ghazi Mauer; Suhendra, Rivansyah; Idroes, Rinaldi
Malacca Pharmaceutics Vol. 3 No. 1 (2025): March 2025
Publisher : Heca Sentra Analitika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.60084/mp.v3i1.271

Abstract

Glaucoma is a leading cause of irreversible blindness, primarily managed by lowering intraocular pressure (IOP). Carbonic Anhydrase-II (CA-II) inhibitors play a crucial role in this treatment by reducing aqueous humor production. However, existing CA-II inhibitors often suffer from poor selectivity, side effects, and limited bioavailability, highlighting the need for more efficient and targeted drug discovery approaches. This study uses machine learning-driven Quantitative Structure-Activity Relationship (QSAR) modeling to predict CA-II inhibition based on molecular descriptors, significantly enhancing screening efficiency over traditional experimental methods. By evaluating multiple machine learning models, including Support Vector Machine, Gradient Boosting, and Random Forest, we identify SVM as the most effective classifier, achieving the highest accuracy (83.70%) and F1-score (89.36%). Class imbalance remains challenging despite high sensitivity, necessitating further improvements through resampling and hyperparameter optimization. Our findings underscore the potential of machine learning-based virtual screening in accelerating CA-II inhibitor identification and advocate for integrating AI-driven approaches with traditional drug discovery techniques. Future directions include deep learning enhancements and hybrid machine learning-docking frameworks to improve prediction accuracy and facilitate the development of more potent and selective glaucoma treatments.
Co-Authors Abdurrahman Ridho Andini, Mirna Ria Arisna, Puput Asep Rusyana Asra, Saiful Ayu, Ratih Sari Bahri, Ridzky Aulia BAKRI, TEDY KURNIAWAN Dharma, Dian Budi Earlia, Nanda Erkata Yandri Fachruddin Fachruddin Fuqara, Fantashir Awwal Ghazi Mauer Idroes Hasibuan, M. Barru Airil Fizra Helda, Nurul Hizir Sofyan Husdayanti, Noviana Idroes, Ghazi M. Idroes, Ghifari M. Idroes, Ghifari Maulana Iffaty, Athiya Ikhsan Ikhsan Ilham Juliwardi Imelda, Eva Irvanizam, Irvanizam Isfanda, Isfanda Juliwardi, Ilham Kairupan, Tara S. Khairul, Mhd Lala, Andi M. Yogi Riyantama Isjoni Maghfirah, Hayatun Maria Paristiowati Maulana, Aga Maulydia, Nur Balqis Mikyal Bulqiah, Mikyal Muhammad Adam, Muhammad Muhammad Ardiansyah Muhammad Subianto Muhammad Walid Muhammad Yanis Muhammad Yusuf Murhaban Murhaban Muslem Muslem, Muslem Muzammil, Abdul Mu’amar Abdan Nica Astrianda Niode, Nurdjannah Jane Nizamuddin Nizamuddin Noviandy, Teuku R. Nurdjannah J. Niode Patwekar, Mohsina Prakoeswa, Cita RS. putri, miya amalia Qaisa, Rara Syifa Rafiqhi, Adis Aufa Ramadeska, Siti Raudhatul Jannah Raziah, Isyatur Razief Perucha Fauzie Afidh Ridho, Abdurrahman Rinaldi Idroes Rizki Agam Syahputra Safhadi, Aulia Al-Jihad Salsabila, Adinda Samuki, Khairul Sanusi , Sanusi Sanusi Sanusi Sasmita, Novi Reandy Satrio, Justinus Siti Rahmah Sufal Diansyah Suryadi Suryadi Suryadi Suryadi Syahputra , Dedek Syahril, Alfis Taufiq Karma Teuku Rizky Noviandy Uswatun Hasanah Zulham, Zulham Zurnila Marli Kesuma