ReviewMolecules (Basel, Switzerland)2015
Three-dimensional compound comparison methods and their application in drug discovery.
Review in Molecules (Basel, Switzerland), 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 32 papers, 1 of them a synthesis 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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
32 citing papers in PubMed, 1 synthesis or guideline pooled it.
- A systematic review of molecular representation learning foundation models.Briefings in bioinformatics · 2026Pooled it
- MSI: A Mahalanobis-Based Molecular Similarity Index for High-Dimensional Embeddings.Molecular informatics · 2026Article
- Pharmacophore-Based QSAR Model of Multi Scaffolds as NAMPT Inhibitors & Scaffold Diversity Analysis.Molecules (Basel, Switzerland) · 2026Article
- PL-PatchSurfer3: improved structure-based virtual screening for structure variation using 3D Zernike descriptors.Journal of cheminformatics · 2026Article
- The Heterocycle Isostere Explorer: A Computational Tool for the Discovery of Novel Aromatic Heterocyclic Isosteres.Journal of medicinal chemistry · 2026Article
- Scaffold Hopping and Optimization of Thiazole Hybrids as Selective PIN1 Inhibitors: A Computational Study.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2026Article
- Novel heterospirocyclic antimalarials with activity against artemisinin- and multidrug-resistant P. falciparum malaria.International journal for parasitology. Drugs and drug resistance · 2025Article
- The covalent docking software landscape: features and applications in drug design.Briefings in bioinformatics · 2025Review
- Development of a novel representation of drug 3D structures and enhancement of the TSR-based method for probing drug and target interactions.Computational biology and chemistry · 2024Article
- In-silico screening of phytomolecules against multiple targets for wound management.In silico pharmacology · 2024Article
- Repurposing Drugs for Inhibition against ALDH2 via a 2D/3D Ligand-Based Similarity Search and Molecular Simulation.Molecules (Basel, Switzerland) · 2023Article
- Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance.Environmental science & technology · 2023Review
- Creation of targeted compound libraries based on 3D shape recognition.Molecular diversity · 2023Article
- Sunsetting Binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools.Scientific reports · 2023Article
- Quantitative comparison of protein-protein interaction interface using physicochemical feature-based descriptors of surface patches.Frontiers in molecular biosciences · 2023Article
- Real-time structure search and structure classification for AlphaFold protein models.Communications biology · 2022Article
- Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents.Molecular diversity · 2021Article
- Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace.Briefings in bioinformatics · 2021Review
- Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products.Frontiers in chemistry · 2021Review
- Comparing a Query Compound with Drug Target Classes Using 3D-Chemical Similarity.International journal of molecular sciences · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Virtual screening has been widely used in the drug discovery process. Ligand-based virtual screening (LBVS) methods compare a library of compounds with a known active ligand. Two notable advantages of LBVS methods are that they do not require structural information of a target receptor and that they are faster than structure-based methods. LBVS methods can be classified based on the complexity of ligand structure information utilized: one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D). Unlike 1D and 2D methods, 3D methods can have enhanced performance since they treat the conformational flexibility of compounds. In this paper, a number of 3D methods will be reviewed. In addition, four representative 3D methods were benchmarked to understand their performance in virtual screening. Specifically, we tested overall performance in key aspects including the ability to find dissimilar active compounds, and computational speed.
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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.