ArticleJournal of chemical information and modeling2016
QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni.
Article in Journal of chemical information and modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 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
23 citing papers in PubMed, 53 citations in OpenAlex.
- Dona Flor and her two husbands: Discovery of novel HDAC6/AKT2 inhibitors for myeloid cancer treatment.Computers in biology and medicine · 2025Article
- Prediction and Prioritisation of Novel Anthelmintic Candidates from Public Databases Using Deep Learning and Available Bioactivity Data Sets.International journal of molecular sciences · 2025Article
- Development and Application of an In Vitro Drug Screening Assay forBiomedicines · 2024Article
- Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.Journal of medicinal chemistry · 2023Article
- First In Silico Screening of Insect Molecules for Identification of Novel Anti-Parasitic Compounds.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Biological Membrane-Penetrating Peptides: Computational Prediction and Applications.Frontiers in cellular and infection microbiology · 2022Review
- QSAR-Based Virtual Screening of Natural Products Database for Identification of Potent Antimalarial Hits.Biomolecules · 2021Article
- Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence.Frontiers in immunology · 2021Review
- A multi-dimensional, time-lapse, high content screening platform applied to schistosomiasis drug discovery.Communications biology · 2020Article
- Synthesis and anthelmintic activity of benzopyrano[2,3-c]pyrazol-4(2H)-one derivatives.Molecular diversity · 2020Article
- Deep Learning-driven research for drug discovery: Tackling Malaria.PLoS computational biology · 2020Article
- Network-based piecewise linear regression for QSAR modelling.Journal of computer-aided molecular design · 2019Article
- Computationally-guided drug repurposing enables the discovery of kinase targets and inhibitors as new schistosomicidal agents.PLoS computational biology · 2018Article
- Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling.Molecular diversity · 2018Article
- Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models.Journal of chemical information and modeling · 2018Article
- QSAR-Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities.Frontiers in pharmacology · 2018Article
- QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery.Frontiers in pharmacology · 2018Article
- Article
- Transfer and Multi-task Learning in QSAR Modeling: Advances and Challenges.Frontiers in pharmacology · 2018Review
- Chalcone Derivatives: Promising Starting Points for Drug Design.Molecules (Basel, Switzerland) · 2017Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
15 authors at 6 institutions in 4 countries.
Funding
Abstract
Schistosomiasis is a neglected tropical disease that affects millions of people worldwide. Thioredoxin glutathione reductase of Schistosoma mansoni (SmTGR) is a validated drug target that plays a crucial role in the redox homeostasis of the parasite. We report the discovery of new chemical scaffolds against S. mansoni using a combi-QSAR approach followed by virtual screening of a commercial database and confirmation of top ranking compounds by in vitro experimental evaluation with automated imaging of schistosomula and adult worms. We constructed 2D and 3D quantitative structure-activity relationship (QSAR) models using a series of oxadiazoles-2-oxides reported in the literature as SmTGR inhibitors and combined the best models in a consensus QSAR model. This model was used for a virtual screening of Hit2Lead set of ChemBridge database and allowed the identification of ten new potential SmTGR inhibitors. Further experimental testing on both shistosomula and adult worms showed that 4-nitro-3,5-bis(1-nitro-1H-pyrazol-4-yl)-1H-pyrazole (LabMol-17) and 3-nitro-4-{[(4-nitro-1,2,5-oxadiazol-3-yl)oxy]methyl}-1,2,5-oxadiazole (LabMol-19), two compounds representing new chemical scaffolds, have high activity in both systems. These compounds will be the subjects for additional testing and, if necessary, modification to serve as new schistosomicidal agents.
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.