ArticleJournal of computer-aided molecular design2018
SAMPL6 challenge results from
Article in Journal of computer-aided molecular design, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 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
13 citing papers in PubMed.
- Uncertainty Quantification with Domain Classification Models for Acetylcholinesterase Inhibition.Journal of chemical information and modeling · 2026Article
- Free energy calculations in molecular modeling: from classical methods to machine learning.Journal of molecular modeling · 2026Review
- pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches.Journal of computer-aided molecular design · 2025Review
- GR-pKa: a message-passing neural network with retention mechanism for pKa prediction.Briefings in bioinformatics · 2024Article
- Stacking Gaussian processes to improveJournal of computer-aided molecular design · 2021Article
- Assigning confidence to molecular property prediction.Expert opinion on drug discovery · 2021Article
- SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.Journal of computer-aided molecular design · 2021Article
- Evaluation of log P, pKJournal of computer-aided molecular design · 2021Article
- Overview of the SAMPL6 pKJournal of computer-aided molecular design · 2021Article
- Standard state free energies, not pKJournal of computer-aided molecular design · 2020Article
- SAMPL6 logP challenge: machine learning and quantum mechanical approaches.Journal of computer-aided molecular design · 2020Article
- SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.Journal of computer-aided molecular design · 2020Article
- A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.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
A variety of fields would benefit from accurate
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.