Mordred Molecular Descriptor Calculator
High-throughput descriptor engine for ML-ready molecular fingerprints.
Mordred is a high-throughput molecular property extraction engine that computes over 1800 high-resolution 2D and 3D descriptors for small molecules, nucleic acids, and protein-ligand complexes. Optimized for ML pipelines, docking screens, and property-prediction workflows, Mordred-AI provides clash-free, reproducible feature sets at scale. Descriptor-level preprocessing, parallel computation, and optional product-term interactions yield robust quantitative fingerprints for use in QSAR/QSPR, generative modeling, and chemical similarity search.
Estimated resource cost: 0.000062
Categories: Ligand/Drug Design & Screening
Tags: Molecular Descriptors
Key Capabilities
- 1800+ 2D and 3D descriptors including topology, electrostatics, and surface area.
- Scalable to large compound libraries with multi-core parallelization.
- Compatible with QSAR, docking, virtual screening, and property prediction workflows.
Runtime Statistics
| Metric | Value |
|---|---|
| runtime_mean | 12 |
| runtime_median | 3 |
| runtime_std | 60 |
| runtime_90th_percentile | 7 |
| runtime_max | 571 |
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Ready to submit your job?
Review your configuration, then confirm the estimated credit cost before you run the job. Note that credit estimates are not guaranteed and runtime can vary depending on inputs and settings.
Estimated Credits: 0.000062
Invite-only, limited-time access. Please contact ztang@getantibody.com.
Invite-only, limited-time access. Please contact ztang@getantibody.com.