Comparative Study of Machine Learning-Based QSAR Modeling of Anti-inflammatory Compounds from Durian Extraction.

ABSTRACT: Quantitative structure-activity relationship (QSAR) analysis, an in silico methodology, offers enhanced efficiency and cost effectiveness in investigating anti-inflammatory activity. In this study, a comprehensive comparative analysis employing four machine learning algorithms (random forest (RF), gradient boosting regression (GBR), support vector regression (SVR), and artificial neural networks (ANNs)) was conducted to elucidate the activities of naturally derived compounds from durian extraction. The analysis was grounded in the exploration of structural attributes encompassing steric and electrostatic properties. Notably, the nonlinear SVR model, utilizing five key features, exhibited superior performance compared to the other models. It demonstrated exceptional predictive accura

SUBMITTER: Wiriyarattanakul A 

PROVIDER: S-EPMC10882656 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature