Espinoza-Castañeda J Israel, Medina-Franco José L
J. Israel Espinoza-Castañeda - DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City, 04510, Mexico.
José L. Medina-Franco - DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City, 04510, Mexico.
Mol Inform. 2025 Feb;44(2):e202400306. doi: 10.1002/minf.202400306.
Herein, we introduce MAYA (Multiple Activity Analyzer), a tool designed to automatically construct a chemical multiverse, generating multiple visualizations of chemical spaces of a compound data set described by structural descriptors of different nature such as Molecular ACCess Systems (MACCS) keys, extended connectivity fingerprints with different radius, molecular descriptors with pharmaceutical relevance, and bioactivity descriptors. These representations are integrated with various data visualization techniques for the automated analysis focused on structure - multiple activity/property relationships, enabling analysis for various problems set in user-friendly source software. The source code of MAYA is freely available on GitHub at https://github.com/IsrC11/MAYA.git.
在此，我们介绍MAYA（多重活性分析器），这是一种旨在自动构建化学多元宇宙的工具，它能生成由不同性质的结构描述符（如分子访问系统（MACCS）键、不同半径的扩展连接指纹、具有药物相关性的分子描述符和生物活性描述符）所描述的化合物数据集的化学空间的多种可视化结果。这些表示与各种数据可视化技术相结合，用于专注于结构 - 多重活性/性质关系的自动分析，从而能够在用户友好的源软件中针对各种问题进行分析。MAYA的源代码可在GitHub上免费获取，网址为https://github.com/IsrC11/MAYA.git。
