利用计算工具防治疟疾:新疗法的评估与开发

IF 7.1 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Journal of Cheminformatics Pub Date : 2024-05-02 DOI:10.1186/s13321-024-00842-z
Nomagugu B. Ncube, Matshawandile Tukulula, Krishna G. Govender
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引用次数: 0

摘要

当全世界都在努力应对疟疾等疾病带来的无情挑战时,先进计算工具的出现已成为寻求有效治疗方法的希望灯塔。在本研究中,我们深入探讨了包括虚拟筛选、分子对接、人工智能(AI)和机器学习(ML)在内的计算工具背后的策略。我们将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,加上计算系统日益强大的功能,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举足轻重。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了时间和金钱。对计算技术进行评估并监测其在疾病控制中的有效性势在必行。在本研究中,我们将研究在抗击疟疾的战斗中使用的著名计算工具、这些工具带来的益处和挑战,以及它们在未来根除疟疾方面的潜力。
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Leveraging computational tools to combat malaria: assessment and development of new therapeutics

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.

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来源期刊
Journal of Cheminformatics
Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS
CiteScore
14.10
自引率
7.00%
发文量
82
审稿时长
3 months
期刊介绍: Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.
期刊最新文献
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