ArticleInternational journal of molecular sciences2022
Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood-Brain Barrier Permeability.
Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 43 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
43 citing papers in PubMed.
- PPAOT predictor: ARKA-RASTR strategy-driven rodent acute oral toxicity prediction for pyrazole and pyrrolidine scaffolds-based chemicals with intelligent mechanistic interpretation.Archives of toxicology · 2026Article
- A Comprehensive Study Utilizing QSAR, Virtual Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Reveals Natural Diterpenoids as Promising Caspase-1 Inhibitors.Molecules (Basel, Switzerland) · 2026Article
- Computational Identification of Potential RSV L-RdRp Inhibitors with Predicted Superior Activity and Safety Profiles over Remdesivir Using QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations.Pharmaceuticals (Basel, Switzerland) · 2026Article
- From structural features to mouse acute intraperitoneal toxicity prediction: a triple computational toxicology approach for safety assessment of flavonoids.Molecular diversity · 2026Article
- AGAPE (Computational G‑Quadruplex Stabilization Prediction): The First Machine Learning Workflow for G‑Quadruplex Stabilization Prediction.ACS omega · 2026Article
- Bellerophon: An Automated Tool for PROTAC Decomposition.ACS medicinal chemistry letters · 2026Article
- Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques.Scientific reports · 2026Article
- Discovery of potential RSV fusion protein inhibitors from benzimidazole derivatives using QSAR, molecular docking, and ADMET evaluation methods.Molecular diversity · 2026Article
- Assessment of the rat acute oral toxicity of quinoline-based pharmaceutical scaffold molecules using QSTR, q-RASTR and machine learning methods.Molecular diversity · 2026Article
- Prediction of gas chromatographic retention times of narcotic and hazardous drugs in blood using QSRR and machine learning models.RSC advances · 2026Article
- QSAR-Guided and Fragment-Based Drug Design of Monoterpenoid Inhibitors Targeting Ebola Virus Glycoprotein.International journal of molecular sciences · 2026Article
- Article
- LASSBio-1986 as a Multifunctional Antidiabetic Lead: SGLT1/2 Docking, Redox-Inflammatory Modulation and Metabolic Benefits in C57BL/6 Mice.International journal of molecular sciences · 2026Article
- In Vitro Pharmacokinetic Profiling of Thiourea Derivatives of Naproxen With Anti-Inflammatory and Anticancer Activity.Chemistry & biodiversity · 2026Article
- On the Question of the Regio-, Stereoselectivity and the Molecular Mechanism of the (3+2) Cycloaddition Reaction Between (Molecules (Basel, Switzerland) · 2025Article
- Characterization and Chemoinformatic Prediction of Retention Indices of Metabolites in Coffee and Plantain Byproduct Flours Using Gas Chromatography-Time-of-Flight Mass Spectrometry.Journal of agricultural and food chemistry · 2025Article
- On the Question of the Application Potential and the Molecular Mechanism of the Formation of 1,3-Diaryl-5-Nitropyrazoles from Trichloromethylated Diarylnitropyrazolines.Molecules (Basel, Switzerland) · 2025Article
- Review
- In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene Analogues.International journal of molecular sciences · 2025Article
- Developing a quantitative structure-property relationships (QSPR) model using Caco-2 cell bioavailability indicators (BA) to predict the BA of phytochemicals.Journal of the science of food and agriculture · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) are established techniques to relate endpoints to molecular features. We present the Alvascience software suite that takes care of the whole QSAR/QSPR workflow necessary to use models to predict endpoints for untested molecules. The first step, data curation, is covered by alvaMolecule. Features such as molecular descriptors and fingerprints are generated by using alvaDesc. Models are built and validated with alvaModel. The models can then be deployed and used on new molecules by using alvaRunner. We use these software tools on a real case scenario to predict the blood-brain barrier (BBB) permeability. The resulting predictive models have accuracy equal or greater than 0.8. The models are bundled in an alvaRunner project available on the Alvascience website.
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.