MAYA (Multiple Activity Analyzer)

MAYA automatically constructs a chemical multiverse and generates multiple visualizations of chemical spaces to explore structure-multiple activity relationships.

Key Features:

• Structural descriptor integration: MAYA employs Molecular ACCess Systems (MACCS) keys, extended connectivity fingerprints with different radius, molecular descriptors with pharmaceutical relevance, and bioactivity descriptors to characterize compound data sets.
• Automated chemical space visualization: MAYA generates multiple visualizations of chemical spaces using various data visualization techniques for automated analysis.
• Structure-multiple activity relationship analysis: MAYA integrates multiple representations to enable automated analysis focused on structure-multiple activity/property relationships.

Scientific Applications:

• Structure-multiple activity relationship exploration: MAYA enables analysis of structure-multiple activity/property relationships across various problems in chemical biology and drug discovery.
• Chemical multiverse construction: MAYA constructs a chemical multiverse from compound data sets described by structural descriptors of different nature.

Methodology:

MAYA automatically constructs a chemical multiverse by generating multiple visualizations of chemical spaces from compound data sets described by structural descriptors of different nature, integrating these representations with data visualization techniques for automated analysis of structure-multiple activity/property relationships.