Kapil Subham, Bagga Pankaj
Department of Biosciences, Division of Zoology & Centre for Green Energy Research, Career Point University, Bhoranj (Tikker-Kharwarian), Hamirpur, Himachal Pradesh, India.
School of Bioengineering & Biosciences, Lovely Professional University, Jalandhar, Punjab, India.
Methods Mol Biol. 2025;2952:445-458. doi: 10.1007/978-1-0716-4690-8_24.
The use of artificial intelligence (AI) in drug discovery has transformed the medical field by substantially shortening up the process of identifying possible medicinal molecules. In-silico validation, which uses computational approaches to predict the efficacy, safety, and mechanisms of action of drug candidates, has become a critical tool in the early phases of drug development. This strategy combines AI algorithms with molecular modeling, docking, and machine learning approaches to mimic drug-target interactions, allowing potential candidates to be identified prior to experimental testing. AI-assisted drug discovery uses large datasets from biological, chemical, and clinical sources to train models capable of predicting therapeutic efficacy, toxicity, and off-target interactions. In-silico validation minimizes the time and cost of standard drug development approaches while boosting the accuracy and dependability of outcomes. This research investigates the role of AI-assisted in-silico approaches in evaluating medication candidates for a variety of disorders, as well as their potential applications in personalized medicine. Furthermore, it emphasizes AI's ability to solve difficulties such as the complexities of human biology, high drug candidate attrition rates, and the need for more efficient and cost-effective healthcare solutions. Despite limitations in AI model generalization and the need for extensive clinical validation, AI-assisted in-silico methodologies show enormous potential for revolutionizing the future of drug development and healthcare delivery.
人工智能(AI)在药物研发中的应用通过大幅缩短识别潜在药用分子的过程,改变了医学领域。计算机模拟验证利用计算方法预测候选药物的疗效、安全性和作用机制,已成为药物开发早期阶段的关键工具。该策略将人工智能算法与分子建模、对接和机器学习方法相结合,以模拟药物与靶点的相互作用,从而在实验测试之前识别出潜在的候选药物。人工智能辅助药物研发利用来自生物、化学和临床来源的大型数据集来训练能够预测治疗效果、毒性和脱靶相互作用的模型。计算机模拟验证最大限度地减少了标准药物开发方法的时间和成本,同时提高了结果的准确性和可靠性。本研究调查了人工智能辅助的计算机模拟方法在评估针对各种疾病的候选药物中的作用,以及它们在个性化医疗中的潜在应用。此外,它强调了人工智能解决诸如人类生物学复杂性、候选药物高淘汰率以及对更高效和更具成本效益的医疗保健解决方案的需求等难题的能力。尽管人工智能模型的泛化存在局限性,且需要广泛的临床验证,但人工智能辅助的计算机模拟方法在彻底改变药物开发和医疗保健服务的未来方面显示出巨大潜力。