ArticleJournal of chemical information and modeling2024
CACHE Challenge #1: Docking with GNINA Is All You Need.
Article in Journal of chemical information and modeling, 2024. 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.
- 5-Nitrothiazol-Clofibric Acid Analogs as Potent Agents Against Nitazoxanide-ResistantMolecules (Basel, Switzerland) · 2026Article
- Cloud-based ligand-guided virtual screening with deep-learning-enhanced docking identifies a micromolar CXCR4 antagonist.Molecular diversity · 2026Article
- A synergistic deep learning and machine learning framework for screening heterocyclic compounds against ALDH1A1.Molecular diversity · 2026Article
- A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.Journal of chemical information and modeling · 2026Article
- An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation.Frontiers in bioinformatics · 2026Article
- Cache: Utilizing ultra-large library screening in Rosetta to identify novel binders of the WD-repeat domain of Leucine-Rich Repeat Kinase 2.Journal of cheminformatics · 2025Article
- High-Throughput, High-Quality: Benchmarking GNINA and AutoDock Vina for Precision Virtual Screening Workflow.Molecules (Basel, Switzerland) · 2025Article
- Navigating structure-based drug discovery with emerging innovations in physics- and knowledge-based approaches.npj drug discovery · 2025Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
Abstract
We describe our winning submission to the first Critical Assessment of Computational Hit-Finding Experiments (CACHE) challenge. In this challenge, 23 participants employed a diverse array of structure-based methods to identify hits to a target with no known ligands. We utilized two methods, pharmacophore search and molecular docking, to identify our initial hit list and compounds for the hit expansion phase. Unlike many other participants, we limited ourselves to using docking scores in identifying and ranking hits. Our resulting best hit series tied for first place when evaluated by a panel of expert judges. Here, we report our top-performing open-source workflow and results.
Indexed as
Identifiers
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.