M3S-GRPred: a novel ensemble learning approach for the interpretable prediction of glucocorticoid receptor antagonists using a multi-step stacking strategy

BMC Bioinformatics, Journal Year: 2025, Volume and Issue: 26(1)

Published: April 30, 2025

Accelerating drug discovery for glucocorticoid receptor (GR)-related disorders, including innovative machine learning (ML)-based approaches, holds promise in advancing therapeutic development, optimizing treatment efficacy, and mitigating adverse effects. While experimental methods can accurately identify GR antagonists, they are often not cost-effective large-scale discovery. Thus, computational approaches leveraging SMILES information precise silico identification of antagonists crucial, enabling efficient scalable Here, we develop a new ensemble approach using multi-step stacking strategy (M3S), termed M3S-GRPred, aimed at rapidly discovering novel antagonists. To the best our knowledge, M3S-GRPred is first SMILES-based predictor designed to without use 3D structural information. In constructed different balanced subsets an under-sampling approach. Using these subsets, explored evaluated heterogeneous base-classifiers trained with variety feature descriptors coupled popular ML algorithms. Finally, was by integrating probabilistic from selected derived two-step selection technique. Our comparative experiments demonstrate that precisely effectively address imbalanced dataset. Compared traditional classifiers, attained superior performance terms both training independent test datasets. Additionally, applied potential among FDA-approved drugs confirmed through molecular docking, followed detailed MD simulation studies repurposing Cushing's syndrome. We anticipate will serve as screening tool vast libraries unknown compounds manner.

Language: Английский

DeepBP: Ensemble deep learning strategy for bioactive peptide prediction

BMC Bioinformatics, Journal Year: 2024, Volume and Issue: 25(1)

Published: Nov. 11, 2024

Bioactive peptides are important bioactive molecules composed of short-chain amino acids that play various crucial roles in the body, such as regulating physiological processes and promoting immune responses antibacterial effects. Due to their significance, have broad application potential drug development, food science, biotechnology. Among them, understanding biological mechanisms will contribute new ideas for discovery disease treatment.

Language: Английский