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MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure-Multiple Activity Relationships in the
J Israel Espinoza-Castañeda1, José L Medina-Franco2
1J. Israel Espinoza-Castañeda - DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City, 04510, Mexico.
None:
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.
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