ReviewThe AAPS journal2012
Structure-based virtual screening for drug discovery: a problem-centric review.
Review in The AAPS journal, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 199 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
199 citing papers in PubMed.
- AI-driven drug design: a comprehensive review.Journal of computer-aided molecular design · 2026Review
- Beyond the flat screen: evaluating virtual reality as a complementary tool for molecular docking in drug discovery.Journal of computer-aided molecular design · 2026Review
- MBind: A Web-Based Platform for Metalloprotein and Nonmetalloprotein Docking with Optional ML Docking Integration.Molecules (Basel, Switzerland) · 2026Article
- Virtual Screening-Guided Identification of Candidate USP7-Inhibitory Scaffolds Exhibiting Antiproliferative Activity.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Integrated computational and experimental approaches for drug repurposing targeting key Mycobacterium tuberculosis proteins.Molecular diversity · 2026Article
- Construction of a multi-label odor prediction model based on molecular structures and olfactory receptor binding profiles with a novel interpretability framework.Analytical sciences : the international journal of the Japan Society for Analytical Chemistry · 2026Article
- Reviewing the Computational Landscape of Drug Repurposing: Evolution from Structure-Based Methods to LLM-Based Methods.Biomolecules · 2026Review
- Identification of novel VPS4 inhibitors using multi-tiered structure based virtual screening.Molecular diversity · 2026Article
- Rational design and comparative docking and simulation of modified FLT3 inhibitors: a study on enhanced binding stability and inhibition potency.Journal of molecular modeling · 2026Article
- COFFEE-PRESC: A Fast Prescreening Method Using Compound Retrieval by Pairwise Positional Relationship of Representative Fragments.Journal of chemical information and modeling · 2026Article
- DrugBLIP: exploring the protein-molecule interaction mechanisms with a multi-task learning graph transformer.Bioinformatics (Oxford, England) · 2026Article
- Dual targeting of IGF-1R and K-RAS with natural phytochemicals for lung cancer therapy: an in-silico study.Journal, genetic engineering & biotechnology · 2026Article
- Structural and computational analysis of monkeypox virus methyltransferase: dynamic inhibition mechanisms and their implications for antiviral design.Molecular diversity · 2026Article
- From Concepts to Inhibitors: A Blueprint for Targeting Protein-Protein Interactions.Chemical reviews · 2025Review
- A beginner's approach to deep learning applied to VS and MD techniques.Journal of cheminformatics · 2025Review
- In silico docking and molecular dynamics for the discovery of inhibitors of enteric methane production in ruminants - A review.Animal bioscience · 2025Article
- Inactive-enriched machine-learning models exploiting patent data improve structure-based virtual screening for PDL1 dimerizers.Journal of advanced research · 2025Article
- Edge-enhanced interaction graph network for protein-ligand binding affinity prediction.PloS one · 2025Article
- Recent trends in machine learning and deep learning-based prediction of G-protein coupled receptor-ligand binding affinities.Frontiers in bioinformatics · 2025Review
- High-Throughput Virtual Screening of Small Molecule Modulators Against Viral Proteins.Methods in molecular biology (Clifton, N.J.) · 2025Article
139 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
5 authors.
Funding
Abstract
Structure-based virtual screening (SBVS) has been widely applied in early-stage drug discovery. From a problem-centric perspective, we reviewed the recent advances and applications in SBVS with a special focus on docking-based virtual screening. We emphasized the researchers' practical efforts in real projects by understanding the ligand-target binding interactions as a premise. We also highlighted the recent progress in developing target-biased scoring functions by optimizing current generic scoring functions toward certain target classes, as well as in developing novel ones by means of machine learning techniques.
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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.