ArticleJournal of cheminformatics2018
Mordred: a molecular descriptor calculator.
Article in Journal of cheminformatics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 486 papers.
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Who cites it
486 citing papers in PubMed.
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- Accurate Solution-Phase Thermodynamics via Composite Quantum Chemistry and Machine Learning: Application to Biomass Decomposition.Journal of computational chemistry · 2026Article
- Task-adaptive multimodal molecular representations for structure-sensitive property prediction.Chemical science · 2026Article
- DLRNA-BERTa: a transformer approach for predicting molecule-RNA binding affinities.Briefings in bioinformatics · 2026Article
- Revisiting molecular descriptors with TDiMS for interpretable intramolecular interactions based on substructure pairs.Nature computational science · 2026Article
- Machine learning-driven drug repurposing and computational validation for Nipah virus.Molecular diversity · 2026Article
- FastRet: Fast and Simple Retention Time Prediction in Liquid Chromatography.Journal of chemical information and modeling · 2026Article
- Molecular active learning approaches for predicting skin cytotoxicity.Molecular diversity · 2026Article
- Evaluating the Incremental Value of Three-Dimensional Conformer Descriptors for Blood-Brain Barrier Permeability Prediction Using the B3DB Benchmark Dataset.Pharmaceutics · 2026Article
- Machine Learning-Based Prediction of Transthyretin-Binding Activity and Its Application to Screening Food-Derived Compounds for ATTR Amyloidosis.Pharmaceuticals (Basel, Switzerland) · 2026Article
426 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.