ArticleRSC advances2023
Evaluating the ability of end-point methods to predict the binding affinity tendency of protein kinase inhibitors.
Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 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
8 citing papers in PubMed, 6 citations in OpenAlex.
- Computational discovery of DENV-3 RdRp allosteric inhibitors: biological evaluation and mechanistic studies.Molecular diversity · 2026Article
- Bridging Generative AI and Diffusion Models With Molecular Simulation to Design Anti-Quorum-Sensing De novo Peptides Targeting LasR of Pseudomonas aeruginosa.Probiotics and antimicrobial proteins · 2026Article
- An Evaluation of the Interaction of Brefeldin A with Mitogen-Activated Protein Kinase 1 (MAPK1) and Protein Kinase C Alpha (PrKCα): Insights from Molecular Modelling Studies.International journal of molecular sciences · 2026Article
- Unlocking the potential of marine natural product fragments for rational anticancer drug design: a computational approach.Scientific reports · 2026Article
- Molecular Insights into the Temperature-Dependent Binding and Conformational Dynamics of Noraucuparin with Bovine Serum Albumin: A Microsecond-Scale MD Simulation Study.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Kinase-inhibitor binding affinity prediction with pretrained graph encoder and language model.Briefings in bioinformatics · 2025Article
- Insight into the inhibitory activity of mangiferin and Silybin against HER2 and EGFR using theoretical and experimental approaches.Scientific reports · 2025Article
- Understanding the impact of binding free energy and kinetics calculations in modern drug discovery.Expert opinion on drug discovery · 2024Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Because of the high economic cost of exploring the experimental impact of mutations occurring in kinase proteins, computational approaches have been employed as alternative methods for evaluating the structural and energetic aspects of kinase mutations. Among the main computational methods used to explore the affinity linked to kinase mutations are docking procedures and molecular dynamics (MD) simulations combined with end-point methods or alchemical methods. Although it is known that end-point methods are not able to reproduce experimental binding free energy (Δ
Identifiers
What Socratic 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 Socratic graph.