ArticleJournal of computer-aided molecular design2018
The SAMPL6 challenge on predicting aqueous pK
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 20 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.
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Who cites it
20 citing papers in PubMed.
- Benchmarking pJournal of chemical information and modeling · 2026Article
- pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches.Journal of computer-aided molecular design · 2025Review
- Origin of the pH Dependency of EPR Parameters: The Case of a Protonatable Nitroxide in Aqueous Solution.The journal of physical chemistry letters · 2025Article
- Solvent-Controlled Separation of Integratively Self-Sorted PdAngewandte Chemie (International ed. in English) · 2025Article
- Article
- GR-pKa: a message-passing neural network with retention mechanism for pKa prediction.Briefings in bioinformatics · 2024Article
- Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges.The journal of physical chemistry. A · 2022Article
- Improving Small Molecule pKFrontiers in chemistry · 2022Article
- A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water.Journal of chemical theory and computation · 2021Article
- SAMPL7 physical property prediction from EC-RISM theory.Journal of computer-aided molecular design · 2021Article
- Evaluation of log P, pKJournal of computer-aided molecular design · 2021Article
- Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?Journal of computer-aided molecular design · 2021Article
- Overview of the SAMPL6 pKJournal of computer-aided molecular design · 2021Article
- Asymmetric Interplay Between KFrontiers in physiology · 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
- Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet.Journal of chemical theory and computation · 2020Article
- The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory.Journal of computer-aided molecular design · 2020Article
- Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.Journal of computer-aided molecular design · 2020Article
- pKJournal of molecular modeling · 2019Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The "embedded cluster reference interaction site model" (EC-RISM) integral equation theory is applied to the problem of predicting aqueous pK
Indexed as
Identifiers
30073500What 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.