ArticleACS omega2022
Public Data Set of Protein-Ligand Dissociation Kinetic Constants for Quantitative Structure-Kinetics Relationship Studies.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 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
14 citing papers in PubMed.
- Time-Resolved Native Mass Spectrometry for Direct Measurement of Biomolecular Kinetics.Journal of the American Chemical Society · 2026Article
- Sequence-based drug-target binding site pre-training enables cryptic pocket detection and improves binding affinity and kinetics prediction.Journal of cheminformatics · 2026Article
- Sequence-based Drug-Target Binding Site Pretraining Enables Cryptic Pocket Detection and Improves Binding Affinity and Kinetics Prediction.bioRxiv : the preprint server for biology · 2026Article
- ViralBindPredict: empowering viral protein-ligand binding sites through deep learning and protein sequence-derived insights.GigaScience · 2026Article
- Protein-Ligand Interactions: Recent Advances in Biophysics, Biochemistry, and Bioinformatics.International journal of molecular sciences · 2025Article
- The Quasi-Bound State as a Predictor of Relative Binding Free Energy.Journal of chemical information and modeling · 2025Article
- High-Throughput Ligand Dissociation Kinetics Predictions Using Site Identification by Ligand Competitive Saturation.Journal of chemical theory and computation · 2025Article
- Binding Curve Viewer: Visualizing the Equilibrium and Kinetics of Protein-Ligand Binding and Competitive Binding.Journal of chemical information and modeling · 2024Article
- Article
- Fingerprinting Interactions between Proteins and Ligands for Facilitating Machine Learning in Drug Discovery.Biomolecules · 2024Review
- Advances in Protein-Ligand Binding Affinity Prediction via Deep Learning: A Comprehensive Study of Datasets, Data Preprocessing Techniques, and Model Architectures.Current drug targets · 2024Review
- Machine learning methods for developments of binding kinetic models in predicting protein-ligand dissociation rate constants.Smart molecules : open access · 2023Article
- Article
- Predicting Biomolecular Binding Kinetics: A Review.Journal of chemical theory and computation · 2023Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Protein-ligand binding affinity reflects the equilibrium thermodynamics of the protein-ligand binding process. Binding/unbinding kinetics is the other side of the coin. Computational models for interpreting the quantitative structure-kinetics relationship (QSKR) aim at predicting protein-ligand binding/unbinding kinetics based on protein structure, ligand structure, or their complex structure, which in principle can provide a more rational basis for structure-based drug design. Thus far, most of the public data sets used for deriving such QSKR models are rather limited in sample size and structural diversity. To tackle this problem, we have compiled a set of 680 protein-ligand complexes with experimental dissociation rate constants (
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.