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AI-Powered Drug Discovery Accelerating Pharmaceutical Research and Development

Author(s) Praveen Kumar Rawat
Country United States
Abstract AI-driven techniques for drug development have transformed pharmaceutical R&D by significantly shortening the time and minimizing expenditures in evaluating prospective drug candidates. While classical drug discovery is highly experimental-dependent, AI-based procedures use machine learning (ML) and ensemble algorithms to optimize the predicting of molecular properties, drug-target interactions, and virtual screening. This paper discusses the ensemble learning techniques, including Bagging, Boosting (XGBoost, LightGBM), and Stacking, to provide greater accuracy and reliability in drug discovery. Bagging reduces variance by averaging many predictions received from several models, whereas Boosting focuses on areas poorly predicted by previous weak learners and iteratively improves learning by minimizing residual errors. Stacking offers gains in prediction accuracy by combining multiple base models, each trained independently, using a meta-learner. These ensemble-based approaches gain particular significance in drug-likeness predictions, toxicity considerations, and optimization of clinical trials. Other deep learning ensembles, as opposed to boosting algorithms or stacking ensembles modeled, the Convolutional Neural Network (CNN) or Graph Neighborhood Graph Neural Network (GNN) can accurately determine several molecular interactions while significantly spontaneous lead optimization and drug-repurposing strategies. Such AI models combined with ML allow generative design of drugs with optimal molecular structures in view of pharmacokinetic properties, depending on Reinforcement Learning (RL). AI-powered drug discovery contributes to efficient hypothesis generation, clinical trial failure rates diminution, and an accelerated pace of innovation in pharmaceuticals by leveraging large-scale biochemical datasets. The present study emphasizes the power of ensemble machine learning in drug discovery and suggests an AI-based framework for future pharmaceutical innovative developments.
Keywords Ensemble Learning, Machine Learning, Drug-Target Interactions, Virtual Screening, Boosting, Deep Learning And Pharmaceutical Research
Field Medical / Pharmacy
Published In Volume 6, Issue 3, March 2025
Published On 2025-03-11
Cite This AI-Powered Drug Discovery Accelerating Pharmaceutical Research and Development - Praveen Kumar Rawat - IJLRP Volume 6, Issue 3, March 2025. DOI 10.5281/zenodo.15125089
DOI https://doi.org/10.5281/zenodo.15125089
Short DOI https://doi.org/g9bnk9
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