Antifungal peptides are effective, biocompatible, and biodegradable, and thus, they are promising to be the next generation of drugs for treating infections caused by fungi. The identification processes of highly active peptides, however, are still time-consuming and labor-intensive. Quantitative structure-activity relationships (QSARs) have dramatically facilitated the discovery of many bioactive drug molecules without a priori knowledge. In this study, we have established an effective QSAR protocol for screening antifungal peptides. The screening protocol integrates an accurate antifungal peptide classification model and four activity prediction models against specified target fungi. A demonstrative application was performed on more than three million candidate peptides, and three outstanding peptides were identified. The whole screening took only a few days, which was much faster than our previous experimental screening works. In conclusion, the protocol is useful and effective for reducing repetitive laboratory efforts in antifungal peptide discovery. The prediction server (antifungal Web server) is freely available at www.chemoinfolab.com/antifungal.

Jin Zhang

Longbing Yang

Zhuqing Tian

Wenjing Zhao

Chaoqin Sun

Lijuan Zhu

Mingjiao Huang

Guo Guo

Guiyou Liang

ACS Medicinal Chemistry Letters

ACS 药物化学快报有兴趣接收讨论药物化学各个方面的手稿。该杂志将发表涉及广泛主题的研究，包括化合物设计和优化、生物评估、药物递送、显像剂以及大小生物活性分子的药理学。具体领域包括但不限于：先导生物活性分子和药物（小分子和生物制剂）的鉴定、合成和优化药物发现背景下新分子实体的生物学表征用于鉴定或鉴定的计算、化学信息学和结构研究生物活性分子、配体及其靶标等的 SAR 分析 新的和改进的方法，包括辐射生物化学，广泛应用于药物化学 合成和天然（植物和其他）来源的生物活性分子的发现技术 解决机制的药代动力学/药效学研究潜在的药物处置和反应用于增强药物设计和药物化学转化为临床的药物遗传学和药物基因组学研究机械药物代谢和代谢酶基因表达的调节与药物化学相关的化学专利LD。

ACS Medicinal Chemistry Letters welcomes submissions of manuscripts discussing various aspects of medicinal chemistry. The journal publishes research covering a wide range of topics, including compound design and optimization, biological evaluation, drug delivery, imaging agents, and the pharmacology of both small and large bioactive molecules. Specific areas of interest include, but are not limited to: identification, synthesis, and optimization of lead bioactive molecules and drugs (small molecules and biologics); biological characterization of new molecular entities in the context of drug discovery; computational, cheminformatics, and structural studies for identification or confirmation; SAR analysis of bioactive molecules, ligands, and their targets; novel and improved methods, including radiobiochemistry, widely applied in medicinal chemistry; discovery techniques for bioactive molecules from synthetic and natural (plant and other) sources; mechanistic pharmacokinetic/pharmacodynamic studies; potential drug disposition and reactions aimed at enhancing drug design; and pharmacogenetics and pharmacogenomics research related to the translation of medicinal chemistry into clinical applications, including mechanistic drug metabolism and regulation of gene expression of metabolic enzymes.

ACS 药物化学快报欢迎提交关于药物化学各个方面的手稿。该杂志将发表涉及广泛主题的研究，包括化合物的设计与优化、生物评估、药物递送、显像剂以及大分子和小分子药物的药理学。具体领域包括但不限于：先导生物活性分子和药物（小分子和生物制剂）的鉴定、合成和优化；在药物发现背景下新分子实体的生物学表征；用于鉴定或确认的计算、化学信息学和结构研究；生物活性分子、配体及其靶标的SAR分析；新的和改进的方法，包括辐射生物化学，广泛应用于药物化学；合成和天然（植物及其他）来源的生物活性分子的发现技术；解决机制的药代动力学/药效学研究；潜在的药物处置和反应，用于增强药物设计；以及药物化学转化为临床的药物遗传学和药物基因组学研究，机械药物代谢和代谢酶基因表达的调节与药物化学相关的化学专利。

Large-Scale Screening of Antifungal Peptides Based on Quantitative Structure–Activity Relationship

The screening protocol integrates an accurate antifungal peptide classification model and four activity prediction models against specified target fungi and is useful and effective for reducing repetitive laboratory efforts in antif fungus peptide discovery.

Category	Quartile
医学	3
医学, 药物化学	3

Large-Scale Screening of Antifungal Peptides Based on Quantitative Structure–Activity Relationship

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Journal Info

Category	Quartile
CHEMISTRY, MEDICINAL	2