ArticleJournal of computer-aided molecular design2021
Evaluation of log P, pK
Article in Journal of computer-aided molecular design, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 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
40 citing papers in PubMed.
- Molecular Insight into the Inhibition ofACS omega · 2026Article
- From static compromise to dynamic design: a polarity modulation paradigm for multiclass veterinary drug residue analysis in complex foods.Food chemistry: X · 2026Review
- Unifying pJournal of chemical information and modeling · 2026Article
- 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
- Benchmarking pJournal of chemical information and modeling · 2026Article
- Graph-based transformer to predict the octanol-water partition coefficient.Journal of cheminformatics · 2026Article
- Predictive free energy simulations through hierarchical distillation of quantum Hamiltonians.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Coarse-grained Martini 3 model for collagen fibrils.Biophysical journal · 2026Article
- Quantum mechanics in drug design: Progress, challenges, and future frontiers.Communicative & integrative biology · 2026Review
- pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches.Journal of computer-aided molecular design · 2025Review
- From NMR to AI: FusingJournal of chemical information and modeling · 2025Article
- Physics-Based Solubility Prediction for Organic Molecules.Chemical reviews · 2025Review
- Predicting pRSC advances · 2025Article
- ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation.Journal of chemical theory and computation · 2025Article
- Expanded ensemble predictions of toluene-water partition coefficients in the SAMPL9 logPhysical chemistry chemical physics : PCCP · 2025Article
- Interpretable Deep-Learning pJournal of chemical information and modeling · 2025Article
- A membrane permeability database for nonpeptidic macrocycles.Scientific data · 2025Article
- Ethanolic Extract ofPharmaceutics · 2024Article
- Article
- GR-pKa: a message-passing neural network with retention mechanism for pKa prediction.Briefings in bioinformatics · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
9 authors.
Funding
Abstract
The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges focuses the computational modeling community on areas in need of improvement for rational drug design. The SAMPL7 physical property challenge dealt with prediction of octanol-water partition coefficients and pK
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.