ArticleJournal of chemical information and modeling2026
EasyDock 1.3: An Automated Pipeline for Molecular Docking.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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
1 citing paper in PubMed.
- SMILES2Docking: An Open-Source Desktop Workflow for Ligand Ionization, Stereochemistry-Aware Preparation and Semi-Empirical 3D Refinement.Molecular informatics · 2026Article
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 docking is widely used in drug design, particularly for large compound libraries. We previously developed EasyDock, an automated docking pipeline with multiserver task distribution to support such large-scale campaigns, and present here its extended version. Supported docking engines now include Vina-family CPU- and GPU-based variants (QVina2, Vina-GPU, etc.) and deep-learning-based engines (CarsiDock, SurfDock) via a built-in client-server architecture. Ligand preparation was enriched with salt stripping, stereoisomer enumeration, and conformational sampling of saturated ring systems. Integration of open-source protonation tools (pkasolver, MolGpKa, Uni-pKa) replaces previously required commercial software, making the pipeline fully open source. Postdocking analysis now includes protein-ligand interaction fingerprint (PLIF) computation and pose quality assessment via PoseBusters. We provide Apptainer/Docker containers for the docking engines and protonation tools, simplifying installation and HPC deployment. The source code is available at https://github.com/ci-lab-cz/easydock.
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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.