MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure-Multiple Activity Relationships in the Chemical Universe

Overview

Journal Mol Inform

Specialties Biochemistry
Biology
Chemistry
Molecular Biology

Date 2025 Feb 11

PMID 39932235

Authors

J Israel Espinoza-Castaneda

Jose L Medina-Franco

Affiliations

Soon will be listed here.

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 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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