ArticleJournal of cheminformatics2015
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation.
Article in Journal of cheminformatics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 113 papers, 1 of them a synthesis that pooled it.
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Who cites it
113 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Roles of d-Amino Acids on the Bioactivity of Host Defense Peptides.International journal of molecular sciences · 2016Pooled it
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- Use of Three-Dimensional Molecular Descriptors to Predict the Glass Transition Temperature of Polymers.Polymers · 2026Article
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- Integrating molecular generation and fingerprints transferring for single-molecule theranostics targeting endoplasmic reticulum stress.Journal of advanced research · 2026Article
- Navigating high-dimensional processing parameters in organic photovoltaics via a multitier machine learning framework.Science advances · 2026Article
- Advancing the modernization of traditional Chinese medicine through artificial intelligence and multimodal data integration.Chinese medicine · 2026Review
- Multi-Task Cascade Forest Framework for Predicting Acute Toxicity across Species.Research (Washington, D.C.) · 2026Article
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- Computational and pharmacophore-based study of Camellia sinensis phytochemicals targeting BRAF in melanoma.Scientific reports · 2025Article
- In silico methods for drug-target interaction prediction.Cell reports methods · 2025Review
- Ozonation of Pharmaceuticals and Their Human Metabolites in Wastewater─Insights from Laboratory Experiments and Field Data.Environmental science & technology · 2025Article
- Factors Influencing the Binding of HIV-1 Protease Inhibitors: Insights from Machine Learning Models.ChemMedChem · 2025Article
- Identifying traditional Chinese medicine combinations for breast cancer treatment based on transcriptional regulation and chemical structure.Chinese medicine · 2025Article
- Rational design of potent phosphopeptide binders to endocrine Snk PBD domain by integrating machine learning optimization, molecular dynamics simulation, binding energetics rescoring, and in vitro affinity assay.European biophysics journal : EBJ · 2025Article
53 more citing papers are in PubMed but not listed here.
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10 authors.
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Abstract
backgroundMolecular descriptors and fingerprints have been routinely used in QSAR/SAR analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and other drug discovery processes. Since the calculation of such quantitative representations of molecules may require substantial computational skills and efforts, several tools have been previously developed to make an attempt to ease the process. However, there are still several hurdles for users to overcome to fully harness the power of these tools. First, most of the tools are distributed as standalone software or packages that require necessary configuration or programming efforts of users. Second, many of the tools can only calculate a subset of molecular descriptors, and the results from multiple tools need to be manually merged to generate a comprehensive set of descriptors. Third, some packages only provide application programming interfaces and are implemented in different computer languages, which pose additional challenges to the integration of these tools.
resultsA freely available web-based platform, named ChemDes, is developed in this study. It integrates multiple state-of-the-art packages (i.e., Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for computing molecular descriptors and fingerprints. ChemDes not only provides friendly web interfaces to relieve users from burdensome programming work, but also offers three useful and convenient auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Currently, ChemDes has the capability of computing 3679 molecular descriptors and 59 types of molecular fingerprints.
conclusionChemDes provides users an integrated and friendly tool to calculate various molecular descriptors and fingerprints. It is freely available at http://www.scbdd.com/chemdes. The source code of the project is also available as a supplementary file. Graphical abstract:An overview of ChemDes. A platform for computing various molecular descriptors and fingerprints.
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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.