ReviewMolecules (Basel, Switzerland)2020
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.
Review in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 115 papers, 2 of them syntheses that pooled it.
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
115 citing papers in PubMed, 2 syntheses or guidelines pooled it.
- In Silico Screening of Therapeutic Targets as a Tool to Optimize the Development of Drugs and Nutraceuticals in the Treatment of DiabetesInternational journal of molecular sciences · 2024Pooled it
- Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review.PloS one · 2024Pooled it
- Drug-likeness prioritised selection identifies anti-Journal of enzyme inhibition and medicinal chemistry · 2026Article
- 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
- The emerging synergy of experimental and computational approaches for therapeutic modulation of biomolecular condensates.SLAS discovery : advancing life sciences R & D · 2026Review
- Review on drug repositioning of some FDA-approved drugs for treatment of cancer/microbial diseases.RSC advances · 2026Review
- Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors.International journal of molecular sciences · 2026Article
- Prioritising search for virtual screening via preliminary interpretable low-feature likelihood-based rankings of drug-target activity measures.BMC bioinformatics · 2026Article
- Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- A Leakage-Aware Drug Discovery Workflow for PKM2 and MAPK1 Integrating Scaffold Validation, Molecular Docking and Structural Triage.International journal of molecular sciences · 2026Article
- AI and experimental convergence: a synergistic pathway to JAK2 inhibitor discovery.Acta pharmacologica Sinica · 2026Article
- A Multi-Step Computational Workflow for Screening and Prioritizing SHP2-Binding Molecules.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Distribution-preserved sampling (DPS) for smarter machine learning assisted ultra-large-scale virtual screening.RSC advances · 2026Article
- Repurposing flufenamic acid as a putative PmrB-directed adjuvant to restore colistin activity inMicrobiology spectrum · 2026Article
- Novel cyclic heptapeptides as potential therapeutics against methicillin-resistant Staphylococcus aureus infections.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Review
- Uncovering novel therapeutics for schizophrenia: a multitarget approach using the CANDO platform.bioRxiv : the preprint server for biology · 2026Article
- BOLD-GPCRs: A Transformer-Powered App for Predicting Ligand Bioactivity and Mutational Effects across Class A GPCRs.Journal of chemical information and modeling · 2026Article
- Targeting mechanosensitive cannabinoid receptor 1 with isoflavone prodrugs attenuates atherosclerotic endothelial dysfunction.Journal of biomedical science · 2026Article
- Molecular docking in histological biomarker discovery and disease modeling: techniques, validation, and translational perspectives.Journal of molecular histology · 2026Review
55 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety of computational approaches, which are generally classified as ligand-based (LB) and structure-based (SB) techniques, exploit key structural and physicochemical properties of ligands and targets to enable the screening of virtual libraries in the search of active compounds. Though LB and SB methods have found widespread application in the discovery of novel drug-like candidates, their complementary natures have stimulated continued efforts toward the development of hybrid strategies that combine LB and SB techniques, integrating them in a holistic computational framework that exploits the available information of both ligand and target to enhance the success of drug discovery projects. In this review, we analyze the main strategies and concepts that have emerged in the last years for defining hybrid LB + SB computational schemes in VS studies. Particularly, attention is focused on the combination of molecular similarity and docking, illustrating them with selected applications taken from the literature.
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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.