ArticleJournal of cheminformatics2018
A confidence predictor for logD using conformal regression and a support-vector machine.
Article in Journal of cheminformatics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers, 1 of them a synthesis that pooled it.
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
20 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Protein Spatial Structure Meets Artificial Intelligence: Revolutionizing Drug Synergy-Antagonism in Precision Medicine.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Pooled it
- Prediction of bacterial protein-compound interactions with only positive samples.Bioinformatics (Oxford, England) · 2026Article
- Integrative snRNA-seq, molecular docking and dynamics simulations identifies Lasmiditan as drug candidate for Alzheimer's disease.Clinical and translational medicine · 2025Article
- FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction.Molecular pharmaceutics · 2025Article
- CPSign: conformal prediction for cheminformatics modeling.Journal of cheminformatics · 2024Article
- FOTF-CPI: A compound-protein interaction prediction transformer based on the fusion of optimal transport fragments.iScience · 2024Article
- Extreme Gradient Boosting Combined with Conformal Predictors for Informative Solubility Estimation.Molecules (Basel, Switzerland) · 2023Article
- LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP.Journal of cheminformatics · 2023Article
- Synthesis, Optical Properties, and In Vivo Biodistribution Performance of Polymethine Cyanine Fluorophores.ACS pharmacology & translational science · 2023Article
- Discovery of Phenylcarbamoylazinane-1,2,4-Triazole Amides Derivatives as the Potential Inhibitors of Aldo-Keto Reductases (AKR1B1 & AKRB10): Potential Lead Molecules for Treatment of Colon Cancer.Molecules (Basel, Switzerland) · 2022Article
- Comparison of logP and logD correction models trained with public and proprietary data sets.Journal of computer-aided molecular design · 2022Article
- Physicochemical and biopharmaceutical aspects influencing skin permeation and role of SLN and NLC for skin drug delivery.Heliyon · 2022Review
- Strategies to apply 3Rs in preclinical testing.Pharmacology research & perspectives · 2021Review
- Machine Learning Strategies When Transitioning between Biological Assays.Journal of chemical information and modeling · 2021Article
- A review on compound-protein interaction prediction methods: Data, format, representation and model.Computational and structural biotechnology journal · 2021Review
- Computational Approaches in Preclinical Studies on Drug Discovery and Development.Frontiers in chemistry · 2020Review
- Evaluating parameters for ligand-based modeling with random forest on sparse data sets.Journal of cheminformatics · 2018Article
- How Precise Are Our Quantitative Structure-Activity Relationship Derived Predictions for New Query Chemicals?ACS omega · 2018Article
- A confidence predictor for logD using conformal regression and a support-vector machine.Journal of cheminformatics · 2018Article
- Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction.Frontiers in pharmacology · 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
7 authors.
Funding
Abstract
Lipophilicity is a major determinant of ADMET properties and overall suitability of drug candidates. We have developed large-scale models to predict water-octanol distribution coefficient (logD) for chemical compounds, aiding drug discovery projects. Using ACD/logD data for 1.6 million compounds from the ChEMBL database, models are created and evaluated by a support-vector machine with a linear kernel using conformal prediction methodology, outputting prediction intervals at a specified confidence level. The resulting model shows a predictive ability of [Formula: see text] and with the best performing nonconformity measure having median prediction interval of [Formula: see text] log units at 80% confidence and [Formula: see text] log units at 90% confidence. The model is available as an online service via an OpenAPI interface, a web page with a molecular editor, and we also publish predictive values at 90% confidence level for 91 M PubChem structures in RDF format for download and as an URI resolver service.
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.