ArticleJournal of chemical theory and computation2024
Advances and Challenges in Milestoning Simulations for Drug-Target Kinetics.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 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
6 citing papers in PubMed.
- Computational approaches for flavivirus drug discovery: targeting structural and non-structural proteins.RSC medicinal chemistry · 2026Review
- Molecular dynamics simulation in traditional Chinese medicine research: from molecular mechanisms to multiscale validation.Frontiers in chemistry · 2026Review
- Repurposing AI for protein interactions and dynamics: opportunities, limitations, and lessons.Frontiers in bioinformatics · 2026Review
- Using Time Dependent Rate Analysis to Evaluate the Quality of Machine Learned Reaction Coordinates for Biasing and Computing Kinetics.The journal of physical chemistry. B · 2025Article
- ModBind, a Rapid Simulation-Based Predictor of Ligand Binding and Off-Rates.Journal of chemical information and modeling · 2025Article
- A virtual system-coupled molecular dynamics simulation free from experimental knowledge on binding sites: Application to RNA-ligand binding free-energy landscape.Biophysics and physicobiology · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Molecular dynamics simulations have become indispensable for exploring complex biological processes, yet their limitations in capturing rare events hinder our understanding of drug-target kinetics. In this Perspective, we investigate the domain of milestoning simulations to understand this challenge. The milestoning approach divides the phase space of the drug-target complex into discrete cells, offering extended time scale insights. This Perspective traces the history, applications, and future potential of milestoning simulations in the context of drug-target kinetics. It explores the fundamental principles of milestoning, highlighting the importance of probabilistic transitions and transition time independence. Markovian milestoning with Voronoi tessellations is revisited to address the traditional milestoning challenges. While observing the advancements in this field, this Perspective also addresses impending challenges in estimating drug-target unbinding rate constants through milestoning simulations, paving the way for more effective drug design strategies.
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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.