ArticleJournal of chemical information and modeling2022
AtomNet PoseRanker: Enriching Ligand Pose Quality for Dynamic Proteins in Virtual High-Throughput Screens.
Article in Journal of chemical information and modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- AI-driven computational drug design: tools, workflow and challenges.RSC advances · 2026Review
- Novel Small-Molecule Analogues of IU1 Ameliorate Amyloid-β Mediated Toxicity in Alzheimer's Disease Cell and Worm Models.International journal of molecular sciences · 2026Article
- Breast cancer pathogenesis, diagnosis and treatment: a comprehensive review.Frontiers in oncology · 2026Review
- Recent advances in the pharmacology of voltage-gated ion channels.Pharmacological reviews · 2025Review
- Article
- Development and use of DJ-1 affinity microcolumns to screen and study small drug candidates for Parkinson's disease.Analytica chimica acta · 2025Article
- Developing Generalizable Scoring Functions for Molecular Docking: Challenges and Perspectives.Current medicinal chemistry · 2025Review
- New strategies to enhance the efficiency and precision of drug discovery.Frontiers in pharmacology · 2025Review
- AI meets physics in computational structure-based drug discovery for GPCRs.npj drug discovery · 2025Review
- Current Status and Future Directions of Artificial Intelligence in Post-Traumatic Stress Disorder: A Literature Measurement Analysis.Behavioral sciences (Basel, Switzerland) · 2024Review
- Discovery of a Small Molecule with an Inhibitory Role for RAB11.International journal of molecular sciences · 2024Article
- Addressing docking pose selection with structure-based deep learning: Recent advances, challenges and opportunities.Computational and structural biotechnology journal · 2024Review
- HDBind: encoding of molecular structure with hyperdimensional binary representations.Scientific reports · 2024Article
- Artificial Intelligence (AI) Applications in Drug Discovery and Drug Delivery: Revolutionizing Personalized Medicine.Pharmaceutics · 2024Review
- Antimicrobial activity of compounds identified by artificial intelligence discovery engine targeting enzymes involved in Neisseria gonorrhoeae peptidoglycan metabolism.Biological research · 2024Article
- The Art and Science of Molecular Docking.Annual review of biochemistry · 2024Review
- AI is a viable alternative to high throughput screening: a 318-target study.Scientific reports · 2024Article
- Molecular determinants of antagonist interactions with chemokine receptors CCR2 and CCR5.bioRxiv : the preprint server for biology · 2024Article
- Identification of potent schistosomicidal compounds predicted as type II-kinase inhibitors againstFrontiers in parasitology · 2024Article
- A generalized protein-ligand scoring framework with balanced scoring, docking, ranking and screening powers.Chemical science · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Structure-based, virtual High-Throughput Screening (vHTS) methods for predicting ligand activity in drug discovery are important when there are no or relatively few known compounds that interact with a therapeutic target of interest. State-of-the-art computational vHTS necessarily relies on effective methods for pose sampling and docking and generating an accurate affinity score from the docked poses. However, proteins are dynamic;
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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.