ArticleJournal of cheminformatics2017
Database fingerprint (DFP): an approach to represent molecular databases.
Article in Journal of cheminformatics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed.
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- ElixirSeeker: A Machine Learning Framework Utilizing Fusion Molecular Fingerprints for the Discovery of Lifespan-Extending Compounds.Aging cell · 2025Article
- Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models.Molecular informatics · 2025Review
- Computational Identification and Anti-Inflammatory Evaluation of T19093 as a TLR4/MD2 Inhibitor.Current topics in medicinal chemistry · 2025Article
- iSIM: instant similarity.Digital discovery · 2024Article
- Chemical Multiverse and Diversity of Food Chemicals.Journal of chemical information and modeling · 2024Article
- Predicting pathways for old and new metabolites through clustering.Journal of theoretical biology · 2024Article
- Advances in Protein-Ligand Binding Affinity Prediction via Deep Learning: A Comprehensive Study of Datasets, Data Preprocessing Techniques, and Model Architectures.Current drug targets · 2024Review
- Discovering Potential Compounds for Venous Disease Treatment through Virtual Screening and Network Pharmacology Approach.Molecules (Basel, Switzerland) · 2023Article
- Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches.Molecular diversity · 2023Article
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- A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity.Molecules (Basel, Switzerland) · 2023Article
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- Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches.BMC complementary medicine and therapies · 2022Article
- MolData, a molecular benchmark for disease and target based machine learning.Journal of cheminformatics · 2022Article
- Comprehensive Assessment of Indian Variations in the Druggable Kinome Landscape Highlights Distinct Insights at the Sequence, Structure and Pharmacogenomic Stratum.Frontiers in pharmacology · 2022Article
- Performance Comparisons of AlexNet and GoogLeNet in Cell Growth Inhibition IC50 Prediction.International journal of molecular sciences · 2021Article
- Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection.Journal of cheminformatics · 2021Article
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4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundMolecular fingerprints are widely used in several areas of chemoinformatics including diversity analysis and similarity searching. The fingerprint-based analysis of chemical libraries, in particular of large collections, usually requires the molecular representation of each compound in the library that may lead to issues of storage space and redundant calculations. In fact, information redundancy is inherent to the data, resulting on binary digit positions in the fingerprint without significant information.
resultsHerein is proposed a general approach to represent an entire compound library with a single binary fingerprint. The development of the database fingerprint (DFP) is illustrated first using a short fingerprint (MACCS keys) for 10 data sets of general interest in chemistry. The application of the DFP is further shown with PubChem fingerprints for the data sets used in the primary example but with a larger number of compounds, up to 25,000 molecules. The performance of DFP were studied through differential Shannon entropy, k-mean clustering, and DFP/Tanimoto similarity.
conclusionsThe DFP is designed to capture key information of the compound collection and can be used to compare and assess the diversity of molecular libraries. This Preliminary Communication shows the potential of the novel fingerprint to conduct inter-library relationships. A major future goal is to apply the DFP for virtual screening and developing DFP for other data sets based on several different type of fingerprints.Graphical AbstractDatabase fingerprint captures the key information of molecular databases to perform chemical space characterization and virtual screening.
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