ArticleACS medicinal chemistry letters2024
The Science and Art of Structure-Based Virtual Screening.
Article in ACS medicinal chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
18 citing papers in PubMed.
- Structure-based screening and identification of a novel Aurora-A-targeting peptide with antiproliferative activity against prostate cancer cells.Journal of enzyme inhibition and medicinal chemistry · 2026Article
- Docking-based virtual screening: Past, present, and future.Biophysical journal · 2026Review
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibitionChemical science · 2026Article
- Revisiting Target-Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Design of strictly orthogonal biosensors for maximizing renewable biofuel overproduction.Journal of advanced research · 2026Article
- Bayesian active learning-aided structure-based virtual screening reveals novel inhibitors of mutant IDH1.Molecular diversity · 2026Article
- GNN-MA: Soft Molecular Alignment with Cross-Graph Attention for Ligand-Based Virtual Screening.Molecules (Basel, Switzerland) · 2026Article
- Structure-Based Virtual Screening and In Silico Evaluation of Marine Algae Metabolites as Potential α-Glucosidase Inhibitors for Antidiabetic Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Advances in Computational Drug Repurposing, Driver Genes, and Therapeutics in Lung Adenocarcinoma.Biomolecules · 2025Review
- Digital Alchemy: The Rise of Machine and Deep Learning in Small-Molecule Drug Discovery.International journal of molecular sciences · 2025Review
- Machine learning-based QSAR and structure-based virtual screening guided discovery of novel mIDH1 inhibitors from natural products.Journal of computer-aided molecular design · 2025Article
- Triazine Macrocycle Libraries: Synthesis, logD Prediction, and a Surprisingly Hydrophobic, Membrane-Permeable Diamine.ACS medicinal chemistry letters · 2025Article
- The Six Ds of Exponentials and drug discovery: A path toward reversing Eroom's law.Drug discovery today · 2025Review
- Macromolecular crystallography from an industrial perspective - the impact of synchrotron radiation on structure-based drug discovery.Journal of synchrotron radiation · 2025Article
- Virtual screening: hope, hype, and the fine line in between.Expert opinion on drug discovery · 2025Review
- Discovery of a novel binding pocket in PPARγ for partial agonists: structure-based virtual screening identifies ginsenoside Rg5 as a partial agonist promoting beige adipogenesis.Frontiers in chemistry · 2025Article
- A goldilocks computational protocol for inhibitor discovery targeting DNA damage responses including replication-repair functions.Frontiers in molecular biosciences · 2024Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Structure-based virtual screening has gained momentum again as the high attrition rate at every stage of drug discovery drives the need to explore a greater chemical space. From the Bayesian perspective, its shortcomings as a viable strategy for sustainable hit discovery are discussed, with regard to the prior hit rates of screening libraries and the performance of computational methods. Lessons are shared in selecting virtual hits for experimental validation learned from a series of eight successful campaigns, one of which impacted the discovery of a drug candidate currently in clinical trials.
Identifiers
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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.