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Abstract
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 biological 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
Supplementary materials
Title
Supplementary figure. Visual representation of the chemical multiverse obtained automatically with MAYA using biological descriptors
Description
Visual representation of the chemical multiverse obtained automatically with MAYA using biological descriptors
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Source code of MAYA
Description
Module containing an script to perform a chemical multiverse integrating several molecular representations to generate multipe chemical spaces to provide a depper analysis of structure multiple activity relationships.
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