ArticleJournal of chemical information and modeling2025
Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery.
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
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Who cites it
2 citing papers in PubMed.
- A synergistic deep learning and machine learning framework for screening heterocyclic compounds against ALDH1A1.Molecular diversity · 2026Article
- Comparative Evaluation of Explicit Solvent Models for RNA-Ligand Docking.Journal of chemical information and modeling · 2026Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The accuracy in the posing and scoring of low-affinity fragments is still a main challenge in fragment-based virtual screenings. The positive impact of including structural or predicted water molecules during docking on the docking performance is discussed frequently and is not conclusive so far. We present a comprehensive statistical evaluation of the effect of including crystallographic or predicted water molecules on the docking performance of fragment redocking. Further, cross-docking fragments into binding sites occupied by larger ligands and
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Registered trials
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