ArticleJournal of chemical information and modeling2009
Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository.
Article in Journal of chemical information and modeling, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 52 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
52 citing papers in PubMed.
- Chemical space visualization at scale: a survey of end-to-end pipelines and dataset-size archetypes.Journal of cheminformatics · 2026Review
- Novel Lipophagy Inducers as Potential Therapeutics for Lipid Metabolism Disorders.ACS chemical biology · 2025Article
- Article
- Time-Dependent Comparison of the Structural Variations of Natural Products and Synthetic Compounds.International journal of molecular sciences · 2024Article
- Chemoinformatic Characterization of NAPROC-13: A Database for Natural ProductJournal of natural products · 2024Article
- Chemical Multiverse and Diversity of Food Chemicals.Journal of chemical information and modeling · 2024Article
- Challenges in natural product-based drug discovery assisted withRSC advances · 2023Review
- Art driven by visual representations of chemical space.Journal of cheminformatics · 2023Article
- Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase.Journal of medicinal chemistry · 2023Article
- 1,5-Disubstituted Acylated 2-Amino-4,5-dihydroimidazoles as a New Class of Retinoic Acid Receptor-Related Orphan Receptor (ROR) Inhibitors.International journal of molecular sciences · 2022Article
- Malaria Parasite Plasmodium falciparum Proteins on the Surface of Infected Erythrocytes as Targets for Novel Drug Discovery.Biochemistry. Biokhimiia · 2022Review
- Exploring the chemical space of protein-protein interaction inhibitors through machine learning.Scientific reports · 2021Article
- Small Molecule Compounds Identified from Mixture-Based Library Inhibit Binding betweenInternational journal of molecular sciences · 2021Article
- SANCDB: an update on South African natural compounds and their readily available analogs.Journal of cheminformatics · 2021Article
- Discovery of a Lead Compound for Specific Inhibition of Type I Collagen Production in Fibrosis.ACS medicinal chemistry letters · 2021Article
- Profiling and analysis of chemical compounds using pointwise mutual information.Journal of cheminformatics · 2021Article
- Cheminformatics to Characterize Pharmacologically Active Natural Products.Biomolecules · 2020Review
- Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components.International journal of molecular sciences · 2020Review
- Identification of Novel Potential Inhibitors of Pteridine Reductase 1 inMolecules (Basel, Switzerland) · 2019Article
- Analysis of a large food chemical database: chemical space, diversity, and complexity.F1000Research · 2018Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
Abstract
A multiple criteria approach is presented, that is used to perform a comparative analysis of four recently developed combinatorial libraries to drugs, Molecular Libraries Small Molecule Repository (MLSMR) and natural products. The compound databases were assessed in terms of physicochemical properties, scaffolds, and fingerprints. The approach enables the analysis of property space coverage, degree of overlap between collections, scaffold and structural diversity, and overall structural novelty. The degree of overlap between combinatorial libraries and drugs was assessed using the R-NN curve methodology, which measures the density of chemical space around a query molecule embedded in the chemical space of a target collection. The combinatorial libraries studied in this work exhibit scaffolds that were not observed in the drug, MLSMR, and natural products databases. The fingerprint-based comparisons indicate that these combinatorial libraries are structurally different than current drugs. The R-NN curve methodology revealed that a proportion of molecules in the combinatorial libraries is located within the property space of the drugs. However, the R-NN analysis also showed that there are a significant number of molecules in several combinatorial libraries that are located in sparse regions of the drug space.
Indexed as
Identifiers
What OpenQuestion holds
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.