Sep 2026· Iraqi Journal for Computers and Informatics· 0 citations· 63 references
Computational Drug Discovery Methods
TL;DR
A full overview of AI-based DDI prediction, including information like, but not limited to, publicly available resources for AI-DDI study, approaches for data handling and feature preprocessing, explainable Artificial Intelligence (XAI) schemes that improve trust toward an approach based on other XAI methods that contribute to achieving faith in the ability of DDI prediction method since it falls under the critical tasks category and modeling methodologies are discussed.
Abstract
Over the past decade, polypharmacy has become increasingly prevalent in therapy. The unwanted DDIs with unintended side-effects that result from the interoperability of heterogeneous treatment regimens are still a major concern. The wide application of AI technologies has led to the development of various AI prediction models for predicting DDI to facilitate drug selection for physicians. However, the opacity of AI models raises questions about their reliability and these models definitely have great potentials to be harnessed for aiding physicians in polypharmacy decision-making tasks. The acute problem mentioned above can be listened to in explaining the methodology for adding layers of AI Models. Explainable AI (XAI) encourages safety and transparency by outlining how predictions are formed in a model used for prediction, such as our work on DDI forecast. The review includes a full overview of AI-based DDI prediction, including information like, but not limited to: publicly available resources for AI-DDI study, approaches for data handling and feature preprocessing, explainable Artificial Intelligence (XAI) schemes that improve trust toward an approach based on other XAI methods that contribute to achieving faith in the ability of DDI prediction method since it falls under the critical tasks category and modeling methodologies. Finally, we discuss XAI limitations and possible future developments in DDIs.
Drug-drug interactions (DDIs) represent a critical challenge in drug development and clinical practice, as they can lead to severe adverse effects, including toxicity and reduced therapeutic efficacy. Deep learning methods have shown promise in large-scale, rapid DDI prediction; however, current approaches suffer from...
This review systematically analyzes key challenges in DDI prediction: balancing model performance with interpretability, integrating heterogeneous features, ensuring sample set reliability, and optimizing algorithmic architectures, and outlines promising directions for future innovation.
Yun Zuo, Jia-Yi Ji, Yuwen Li et al.· Current Bioinformatics· 0 citations
Marzouk et al. reviewed 147 studies on artificial intelligence (AI) applications for predicting drug–drug, drug–disease, and drug–nutrient interactions, providing a broad overview of current machine learning and deep-learning approaches. However, several methodological and conceptual limitations reduce the reproducibil...
Alireza Kargar, Mohammad Ali Zamani, Ghader Mohammadnezhad· Journal of Cheminformatics· 0 citations
Artificial intelligence-driven ADMET prediction is becoming a vital tool in lowering attrition, speeding up candidate prioritization, and influencing the direction of rational drug development, despite persistent issues with data quality, regulatory acceptance, and synthetic viability.
Satyam Kumar Vishwash, Ram Babu Soni, Ratima Sood et al.· Current Computer - Aided Dru...· 0 citations
A claim-centered framework is introduced that clarifies which claims current DDI benchmarks can support and what additional evidence is needed before predictions can guide prescribing or monitoring and shows that useful explanations require evidence alignment and actionability in addition to visual plausibility.
Jing-Xiang Yang· Computers and artificial int...· 0 citations
Empirical evaluation and robustness experiments show that M2DDI maintains high predictive accuracy even when modality-specific information is partially missing, outperforming existing methods under similar conditions and establish M2DDI as an effective and mechanism-aware solution for comprehensive DDI prediction.
Runqing Xu, Siyi Liu, Hao-Yang Li et al.· Proceedings of the 32nd ACM...· 0 citations
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