ArticleJournal of chemical information and modeling2025
A Computationally Efficient Method to Generate Plausible Conformers for Ensemble Docking and Binding Free Energy Calculations.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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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.
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Who cites it
2 citing papers in PubMed.
- In silico identification of novel PTP1B inhibitors by the investigation of molecular mechanism, QSAR, and DFT studies.In silico pharmacology · 2026Article
- A Computational Workflow for Membrane Protein-Ligand Interaction Studies: Focus on α5-Containing GABA (A) Receptors.Bio-protocol · 2025Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This study presents a computationally efficient approach to generate plausible protein conformers for ensemble docking to enable evaluations of interactions between ligand and protein for ranking the docked ligands according to their binding affinities. Two binding regions of triose phosphate isomerase (TIM), its catalytic site with DHAP (
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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.