ArticleChemical science2025
Decoding the limits of deep learning in molecular docking for drug discovery.
Article in Chemical science, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 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.
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Who cites it
22 citing papers in PubMed.
- Hot spot-driven discovery of β-catenin/Tcf4 interaction inhibitors via virtual drug repurposing study and experimental validation in colorectal cancer cells.Molecular diversity · 2026Article
- Cross-Species Triage of SERT-Oriented Polyheteroaryl Candidates Prioritizes AD20/UtIA-0108 as an Early Neuroactive Candidate.Current issues in molecular biology · 2026Article
- Article
- Antiplasmodial Compounds fromInternational journal of molecular sciences · 2026Article
- Investigating the prognostics and theranostic cell cycle-related genes of Hinokinin in high-grade glioma: an integrated network pharmacology, bioinformatics, and molecular docking approach.Journal, genetic engineering & biotechnology · 2026Article
- Berberine-associated lipid-inflammatory regulation in atherosclerosis: an integrative transcriptomic, single-cell, and in vivo study.Functional & integrative genomics · 2026Article
- Beyond the flat screen: evaluating virtual reality as a complementary tool for molecular docking in drug discovery.Journal of computer-aided molecular design · 2026Review
- Explainable AI reveals the allosteric blind spot in protein-ligand binding predictions.Cell reports. Physical science · 2026Article
- Teaching diffusion models physics: reinforcement learning for physically valid diffusion-based docking.Chemical science · 2026Article
- Decoding the allosteric grammar of protein kinases: A dual-stream framework integrating protein language models and energy landscape frustration analysis.Protein science : a publication of the Protein Society · 2026Article
- Can Cavity Prediction Algorithms Help in Docking Experiments?Journal of computational chemistry · 2026Article
- Integrated Framework for Probing Multimodal Protein Foundation Models with Structure-Functional Interpretability Analysis in Detection of Allosteric Binding Sites.bioRxiv : the preprint server for biology · 2026Article
- Bridging Algorithms and Biocatalysis: Perspectives on AI-Supported Enzyme Engineering.Molecules (Basel, Switzerland) · 2026Review
- Facilitating structure-based drug discovery with an artificial intelligence-driven virtual screening platform.Nature protocols · 2026Review
- Predicting and Decoding Allosteric Binding Sites Using Protein Language Models and Structure-Based Machine Learning: An Energy Landscape-Guided Explainable AI Framework.Journal of chemical theory and computation · 2026Article
- Assessing the Generalizability of Machine Learning and Physics-Based Methods with DNA-Encoded Libraries.bioRxiv : the preprint server for biology · 2026Article
- Chemical Profiling, Pharmacological Activities, and Toxicity Assessment ofFood science & nutrition · 2026Article
- Artificial intelligence for precision oncology from phenotyping and drug discovery to clinical translation.Discover oncology · 2026Review
- Uncovering the bactericidal potential of extract and multi-targeting phytochemicals from Mirabilis longiflora L. leaves against multidrug-resistant Pseudomonas aeruginosa and Bacillus cereus.Scientific reports · 2026Article
- Design, synthesis, structural characterization, anticancer evaluation, and computational studies of novel quinoline-1,2,3-triazole glycohybrids.RSC advances · 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
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Structure-based molecular docking, a cornerstone of computational drug design, is undergoing a paradigm shift fueled by deep learning (DL) innovations. However, the rapid proliferation of DL-driven docking methods has created uncharted challenges in translating
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.