ArticleJournal of cheminformatics2018
A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications.
Article in Journal of cheminformatics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 34 papers.
What it found
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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
34 citing papers in PubMed.
- Article
- A pipeline for developing AI-driven models to predict molecular initiating events: a case study on neural tube defects.Journal of cheminformatics · 2026Article
- Data curation in cheminformatics: importance and implementation.Journal of cheminformatics · 2026Review
- A conformational benchmark for optical property prediction with solvent-aware graph neural networks.Communications chemistry · 2026Article
- Large-scale generation of in silico based spectral libraries to annotate dark chemical space features in non-target analysis.Analytical and bioanalytical chemistry · 2025Article
- VeGA: A Versatile Generative Architecture for Bioactive Molecules across Multiple Therapeutic Targets.Journal of chemical information and modeling · 2025Article
- Mixture of experts for multitask learning in cardiotoxicity assessment.Journal of cheminformatics · 2025Article
- How to crack a SMILES: automatic crosschecked chemical structure resolution across multiple services using MoleculeResolver.Journal of cheminformatics · 2025Article
- Automated Workflows for Data Curation and Machine Learning to Develop Quantitative Structure-Activity Relationships.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals.Journal of cheminformatics · 2024Article
- Quantitative structure-activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity.Journal of cheminformatics · 2024Article
- A new workflow for the effective curation of membrane permeability data from open ADME information.Journal of cheminformatics · 2024Article
- Article
- Feed-Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction.ACS central science · 2023Article
- A continuous in silico learning strategy to identify safety liabilities in compounds used in the leather and textile industry.Archives of toxicology · 2023Article
- A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity.Molecules (Basel, Switzerland) · 2023Article
- Q-raKtion: A Semiautomated KNIME Workflow for Bioactivity Data Points Curation.Journal of chemical information and modeling · 2022Article
- Retrieval, Selection, and Evaluation of Chemical Property Data for Assessments of Chemical Emissions, Fate, Hazard, Exposure, and Risks.ACS environmental Au · 2022Review
- Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity.International journal of molecular sciences · 2022Article
- Prediction of the Neurotoxic Potential of Chemicals Based on Modelling of Molecular Initiating Events Upstream of the Adverse Outcome Pathways of (Developmental) Neurotoxicity.International journal of molecular sciences · 2022Article
Corrections and comments
- Erratum issued
Authors and funding
4 authors.
Funding
Abstract
The quality of data used for QSAR model derivation is extremely important as it strongly affects the final robustness and predictive power of the model. Ambiguous or wrong structures need to be carefully checked, because they lead to errors in calculation of descriptors, hence leading to meaningless results. The increasing amounts of data, however, have often made it hard to check of very large databases manually. In the light of this, we designed and implemented a semi-automated workflow integrating structural data retrieval from several web-based databases, automated comparison of these data, chemical structure cleaning, selection and standardization of data into a consistent, ready-to-use format that can be employed for modeling. The workflow integrates best practices for data curation that have been suggested in the recent literature. The workflow has been implemented with the freely available KNIME software and is freely available to the cheminformatics community for improvement and application to a broad range of chemical datasets.
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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.