ArticleJournal of computer-aided molecular design2018
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 30 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
30 citing papers in PubMed.
- Curated digital datasets of acid dissociation constants in dipolar aprotic solvents.RSC advances · 2026Article
- Benchmarking pJournal of chemical information and modeling · 2026Article
- A review of metal ion complexation/decomplexation reaction-based fluorescent sensors for detecting biological thiols.RSC advances · 2025Review
- Article
- Biopharmaceutical profiling of anti-infective sanggenons fromInternational journal of pharmaceutics: X · 2024Article
- Article
- Article
- MF-SuP-pActa pharmaceutica Sinica. B · 2023Article
- pH-Dependent Partitioning of Ionizable Organic Chemicals between the Silicone Polymer Polydimethylsiloxane (PDMS) and Water.ACS environmental Au · 2022Article
- SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.Journal of computer-aided molecular design · 2022Article
- Thermodynamics of Pillararene•Guest Complexation: Blinded Dataset for the SAMPL9 Challenge.New journal of chemistry = Nouveau journal de chimie · 2022Article
- Improving Small Molecule pKFrontiers in chemistry · 2022Article
- Automated high throughput pKJournal of computer-aided molecular design · 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
- 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
- Enhancing Carbon Acid pKMolecules (Basel, Switzerland) · 2021Article
- Overview of the SAMPL6 pKJournal of computer-aided molecular design · 2021Article
- SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanics.Journal of computer-aided molecular design · 2021Article
- Standard state free energies, not pKJournal 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
12 authors.
Funding
Abstract
Determining the net charge and protonation states populated by a small molecule in an environment of interest or the cost of altering those protonation states upon transfer to another environment is a prerequisite for predicting its physicochemical and pharmaceutical properties. The environment of interest can be aqueous, an organic solvent, a protein binding site, or a lipid bilayer. Predicting the protonation state of a small molecule is essential to predicting its interactions with biological macromolecules using computational models. Incorrectly modeling the dominant protonation state, shifts in dominant protonation state, or the population of significant mixtures of protonation states can lead to large modeling errors that degrade the accuracy of physical modeling. Low accuracy hinders the use of physical modeling approaches for molecular design. For small molecules, the acid dissociation constant (pK
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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.