LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps

Denis N. Prada Gori, Lucas N. Alberca, Santiago Rodriguez, Juan I. Alice, Manuel A. Llanos, Carolina L. Bellera, Alan Talevi
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引用次数: 3

Abstract

Cheminformatics is the chemical field that deals with the storage, retrieval, analysis and manipulation of an increasing volume of available chemical data, and it plays a fundamental role in the fields of drug discovery, biology, chemistry, and biochemistry. Open source and freely available cheminformatics tools not only contribute to the generation of public knowledge, but also to reduce the technological gap between high- and low- to middle-income countries. Here, we describe a series of in-house cheminformatics applications developed by our academic drug discovery team, which are freely available on our website (https://lideb.biol.unlp.edu.ar/) as Web Apps and stand-alone versions. These apps include tools for clustering small molecules, decoy generation, druggability assessment, classificatory model evaluation, and data standardization and visualization.

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LIDeB Tools:拉丁美洲免费提供的开源化学信息学应用程序资源
化学信息学是化学领域的一门学科,它处理日益增多的可用化学数据的存储、检索、分析和操作,它在药物发现、生物学、化学和生物化学等领域起着重要作用。开源和免费提供的化学信息学工具不仅有助于公共知识的产生,而且还有助于缩小高、中低收入国家之间的技术差距。在这里,我们描述了一系列由我们的学术药物发现团队开发的内部化学信息学应用程序,这些应用程序可以在我们的网站(https://lideb.biol.unlp.edu.ar/)上作为Web应用程序和独立版本免费获得。这些应用程序包括小分子聚类、诱饵生成、药物评估、分类模型评估以及数据标准化和可视化的工具。
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来源期刊
Artificial intelligence in the life sciences
Artificial intelligence in the life sciences Pharmacology, Biochemistry, Genetics and Molecular Biology (General), Computer Science Applications, Health Informatics, Drug Discovery, Veterinary Science and Veterinary Medicine (General)
CiteScore
5.00
自引率
0.00%
发文量
0
审稿时长
15 days
期刊最新文献
Multi-objective synthesis planning by means of Monte Carlo Tree search Enhancing uncertainty quantification in drug discovery with censored regression labels Conformal prediction-based machine learning in Cheminformatics: Current applications and new challenges LIDEB's Useful Decoys (LUDe): A freely available decoy-generation tool. Benchmarking and scope “Foundation models for research: A matter of trust?”
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