ArticleJournal of computer-aided molecular design2020
COSMO-RS based predictions for the SAMPL6 logP challenge.
Article in Journal of computer-aided molecular design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 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
20 citing papers in PubMed.
- Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction.The journal of physical chemistry. B · 2026Article
- Multi-fidelity graph neural networks for predicting toluene/water partition coefficients.Journal of cheminformatics · 2025Article
- Desulfurizative Fluorination of N-CFAngewandte Chemie (International ed. in English) · 2025Article
- pKJournal of computational chemistry · 2025Article
- Access toJournal of the American Chemical Society · 2024Article
- Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.Journal of computer-aided molecular design · 2023Article
- COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge.Journal of computer-aided molecular design · 2023Article
- Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity.ACS omega · 2023Article
- Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NOChemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
- Article
- Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge.Journal of computer-aided molecular design · 2021Article
- Fluorescently Labeled PLGA Nanoparticles for Visualization In Vitro and In Vivo: The Importance of Dye Properties.Pharmaceutics · 2021Article
- Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS.Journal of chemical information and modeling · 2021Article
- Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.Journal of computer-aided molecular design · 2021Article
- Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method.Journal of computer-aided molecular design · 2021Article
- COSMO-RS predictions of logP in the SAMPL7 blind challenge.Journal of computer-aided molecular design · 2021Article
- Evaluation of log P, pKJournal of computer-aided molecular design · 2021Article
- Exploring the octanol-water partition coefficient dataset using deep learning techniques and data augmentation.Communications chemistry · 2021Article
- ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.Journal of computer-aided molecular design · 2021Article
- Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.Journal of computer-aided molecular design · 2020Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Within the framework of the 6th physical property blind challenge (SAMPL6) the authors have participated in predicting the octanol-water partition coefficients (logP) for several small drug like molecules. Those logP values where experimentally known by the organizers but only revealed after the submissions of the predictions. Two different sets of predictions were submitted by the authors, both based on the COSMOtherm implementation of COSMO-RS theory. COSMOtherm predictions using the FINE parametrization level (hmz0n) obtained the highest accuracy among all submissions as measured by the root mean squared error. COSMOquick predictions using a fast algorithm to estimate σ-profiles and an a posterio machine learning correction on top of the COSMOtherm results (3vqbi) scored 3rd out of 91 submissions. Both results underline the high quality of COSMO-RS derived molecular free energies in solution.
Indexed as
Identifiers
31773462What 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.