ArticleChemical science2021
Accelerating high-throughput virtual screening through molecular pool-based active learning.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 109 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
109 citing papers in PubMed.
- Hierarchical generative modeling for the design of multi-component systems.Journal of cheminformatics · 2026Article
- Active learning in pharmaceutical 3D printing: a multi-dataset comparison.Drug delivery and translational research · 2026Article
- Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCS.Journal of computer-aided molecular design · 2026Article
- Confidence-Gated Triage: Coupling Drug-Target Affinity and ADME-T Predictions to Prioritise Compounds for Docking.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Article
- Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey.Journal of computer-aided molecular design · 2026Review
- Deep docking, part 2: an amplified DDU platform for ultra-large virtual screening.Chemical science · 2026Article
- PegaPlus─Interactive Machine Learning by Human Observation for Efficient Clustering and Analysis of Structure-Activity Data.Journal of chemical information and modeling · 2026Article
- Improving Generalizability in Whole-Cell Antibiotic Discovery Through Active Learning.bioRxiv : the preprint server for biology · 2026Article
- Distillation enables scalable high-fidelity virtual screening across ultra-large chemical libraries.bioRxiv : the preprint server for biology · 2026Article
- Improving hit discovery by integrating activity cliff sensitivity into active learning.Bioinformatics (Oxford, England) · 2026Article
- Deep-learning-based virtual screening of antibacterial compounds.Nature biotechnology · 2026Article
- Machine learning-assisted high-throughput virtual screening of novel energetic materials.Journal of molecular modeling · 2026Article
- Distribution-preserved sampling (DPS) for smarter machine learning assisted ultra-large-scale virtual screening.RSC advances · 2026Article
- In silico discovery of nanobody binders to a G-protein coupled receptor using AlphaFold-Multimer.Nature communications · 2026Article
- ChemScreener: an active learning enabled hit discovery workflow with WDR5 inhibitor case study.Journal of cheminformatics · 2026Article
- Multiscale analysis and optimal glioma therapeutic candidate discovery using the CANDO platform.Journal of cheminformatics · 2026Article
- AI-guided precise design of antimicrobial polymers through high-throughput screening technology on an automated platform.Bioactive materials · 2026Article
- Query Matters: How Selection Strategies Influence Active Learning in Drug Discovery.Journal of chemical information and modeling · 2026Article
- A simple compound prioritization method for drug discovery considering multi-target binding.Digital discovery · 2026Article
49 more citing papers are in PubMed but not listed here.
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
Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands. As virtual libraries continue to grow (in excess of 10
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.