Antiviral and antimicrobial applications of chalcones and their derivatives: From nature to greener synthesis

MH Nematollahi, M Mehrabani, Y Hozhabri… - Heliyon, 2023 - cell.com
Chalcones and their derivatives have been widely studied due to their versatile
pharmacological and biological activities, such as anti-inflammatory, antibacterial, antiviral …

QSAR Classification of Beta-Secretase 1 Inhibitor Activity in Alzheimer's Disease Using Ensemble Machine Learning Algorithms

TR Noviandy, A Maulana, TB Emran… - Heca Journal of …, 2023 - heca-analitika.com
This study focuses on the development of a machine learning ensemble approach for the
classification of Beta-Secretase 1 (BACE1) inhibitors in Quantitative Structure-Activity …

Ensemble machine learning approach for quantitative structure activity relationship based drug discovery: A Review

TR Noviandy, A Maulana, GM Idroes… - Infolitika Journal of …, 2023 - heca-analitika.com
This comprehensive review explores the pivotal role of ensemble machine learning
techniques in Quantitative Structure-Activity Relationship (QSAR) modeling for drug …

Machine learning approach to predict AXL kinase inhibitor activity for cancer drug discovery using XGBoost and Bayesian optimization

TR Noviandy, GM Idroes, I Hardi - Journal of Soft Computing …, 2024 - publisher.uthm.edu.my
Cancer persists as a significant global health challenge, marked by uncontrolled cell growth
and the potential for metastasis, posing a substantial threat to human well-being. Recent …

Theoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular …

A Arwansyah, AR Arif, G Syahputra, S Sukarti… - Molecular …, 2021 - Taylor & Francis
We investigate thiazolyl-pyrazoline derivatives as promising drugs for the anti-malarial.
Protein kinase G is a primary target for treating malaria due to its essential role in …

Metabolomics Unveils Disrupted Pathways in Parkinson's Disease: Toward Biomarker-Based Diagnosis

WT Santos, A Katchborian-Neto, GS Viana… - ACS Chemical …, 2024 - ACS Publications
Parkinson's disease (PD) is a neurodegenerative disorder characterized by diverse
symptoms, where accurate diagnosis remains challenging. Traditional clinical observation …

Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors

AA Poola, PS Prabhu, TPK Murthy… - Frontiers in Molecular …, 2023 - frontiersin.org
The viral disease dengue is transmitted by the Aedes mosquito and is commonly seen to
occur in the tropical and subtropical regions of the world. It is a growing public health …

Implementation of simulated annealing-support vector machine on QSAR study of fusidic acid derivatives as anti-malarial agent

F Rahman, KM Lhaksmana… - 2020 6th International …, 2020 - ieeexplore.ieee.org
Malaria is a disease caused by the Plasmodium falciparum parasite and leads to many
cases of deaths. Recently, the combination of several drugs has been used to treat this …

Random forest algorithm-based accurate prediction of rat acute oral toxicity

L Xiao, J Deng, L Yang, X Huang, X Yu - Molecular Physics, 2022 - Taylor & Francis
Predicting acute oral toxicity LD50 of chemicals in rats is a challenge since many factors
affect toxicity data. In this paper, 40 descriptors were successfully used to develop a …

Predicting repurposed drugs targeting the NS3 protease of dengue virus using machine learning-based QSAR, molecular docking, and molecular dynamics …

Y Chongjun, AMS Nasr, MAM Latif… - SAR and QSAR in …, 2024 - Taylor & Francis
Dengue fever, prevalent in Southeast Asian countries, currently lacks effective
pharmaceutical interventions for virus replication control. This study employs a strategy that …