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Leveraging computational tools to combat malaria: assessment and development of new therapeutics
Journal of Cheminformatics ( IF 8.6 ) Pub Date : 2024-05-02 , DOI: 10.1186/s13321-024-00842-z
Nomagugu B. Ncube , Matshawandile Tukulula , Krishna G. Govender

As the world grapples with the relentless challenges posed by diseases like malaria, the advent of sophisticated computational tools has emerged as a beacon of hope in the quest for effective treatments. In this study we delve into the strategies behind computational tools encompassing virtual screening, molecular docking, artificial intelligence (AI), and machine learning (ML). We assess their effectiveness and contribution to the progress of malaria treatment. The convergence of these computational strategies, coupled with the ever-increasing power of computing systems, has ushered in a new era of drug discovery, holding immense promise for the eradication of malaria. Computational tools remain pivotal in drug design and development. They provide a platform for researchers to explore various treatment options and save both time and money in the drug development pipeline. It is imperative to assess computational techniques and monitor their effectiveness in disease control. In this study we examine renown computational tools that have been employed in the battle against malaria, the benefits and challenges these tools have presented, and the potential they hold in the future eradication of the disease.

中文翻译:

利用计算工具对抗疟疾:新疗法的评估和开发

当世界努力应对疟疾等疾病带来的无情挑战时,复杂计算工具的出现已成为寻求有效治疗的希望灯塔。在这项研究中,我们深入研究了计算工具背后的策略,包括虚拟筛选、分子对接、人工智能 (AI) 和机器学习 (ML)。我们评估它们的有效性以及对疟疾治疗进展的贡献。这些计算策略的融合,加上计算系统能力的不断增强,开创了药物发现的新时代,为根除疟疾带来了巨大希望。计算工具在药物设计和开发中仍然至关重要。它们为研究人员提供了一个探索各种治疗方案的平台,并在药物开发过程中节省时间和金钱。评估计算技术并监测其在疾病控制方面的有效性势在必行。在这项研究中,我们研究了用于对抗疟疾的著名计算工具、这些工具所带来的好处和挑战,以及它们在未来根除这种疾病方面的潜力。
更新日期:2024-05-02
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