ArticleFrontiers in molecular biosciences2022
NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules.
Article in Frontiers in molecular biosciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 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
7 citing papers in PubMed.
- A Comparative Review of Artificial Intelligence Applications in Small Molecule Versus Peptide Drug Discovery.International journal of molecular sciences · 2026Review
- ArtiDock: Accurate Machine Learning Approach to Protein-Ligand Docking Optimized for High-Throughput Virtual Screening.Journal of chemical information and modeling · 2026Article
- Identification of potent high-affinity secondary nucleation inhibitors of Aβ42 aggregation from an ultra-large chemical library using deep docking.Molecular systems biology · 2026Article
- Machine Learning Meets Physics-based Modeling: A Mass-spring System to Predict Protein-ligand Binding Affinity.Current medicinal chemistry · 2025Review
- Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.Chemical research in toxicology · 2025Review
- Potentials and future perspectives of multi-target drugs in cancer treatment: the next generation anti-cancer agents.Cell communication and signaling : CCS · 2024Review
- Motor neuron-derived induced pluripotent stem cells as a drug screening platform for amyotrophic lateral sclerosis.Frontiers in cell and developmental biology · 2022Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Virtual screening is a cost- and time-effective alternative to traditional high-throughput screening in the drug discovery process. Both virtual screening approaches, structure-based molecular docking and ligand-based cheminformatics, suffer from computational cost, low accuracy, and/or reliance on prior knowledge of a ligand that binds to a given target. Here, we propose a neural network framework, NeuralDock, which accelerates the process of high-quality computational docking by a factor of 10
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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.