Mordred

Mordred calculates molecular descriptors to support cheminformatics analyses by providing a large set of two- and three-dimensional descriptors for quantitative structure–property relationship studies.

Key Features:

• Extensive descriptor calculation: Calculates more than 1,800 molecular descriptors encompassing both two-dimensional (2D) and three-dimensional (3D) properties.
• Performance efficiency: Performance benchmarks report at least a twofold speed improvement compared with PaDEL-Descriptor.
• Large-molecule support: Includes capabilities for handling large molecules that can challenge other descriptor-calculation tools.

Scientific Applications:

• Quantitative structure–property relationships (QSPR): Provides descriptor inputs for QSPR modeling and analysis.
• Drug discovery: Supplies molecular descriptors useful for chemical-structure analysis in drug discovery research.
• Materials science: Enables analysis of molecular properties relevant to materials research.
• Toxicology: Supports structure–property investigations pertinent to toxicological assessment.

Methodology:

Calculates over 1,800 two- and three-dimensional molecular descriptors and employs performance optimizations demonstrated to be at least twice as fast as PaDEL-Descriptor, with explicit handling for large molecules.