ArticleJournal of the Royal Society, Interface2010
Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases.
Article in Journal of the Royal Society, Interface, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 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.
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Who cites it
25 citing papers in PubMed, 75 citations in OpenAlex.
- Hypershape Recognition: A General Framework for Moment-Based Molecular Similarity.Journal of chemical information and modeling · 2025Article
- Organic Sunscreens-Is Their Placenta Permeability the Only Issue Associated with Exposure During Pregnancy? In Silico Studies of Sunscreens' Placenta Permeability and Interactions with Selected Placental Enzymes.Molecules (Basel, Switzerland) · 2024Article
- Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader Comparisons.Journal of chemical information and modeling · 2023Article
- Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins.ACS omega · 2022Article
- Article
- Discovery of sulfone-resistant dihydropteroate synthase (DHPS) as a target enzyme for kaempferol, a natural flavanoid.Heliyon · 2020Article
- Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3.Journal of computer-aided molecular design · 2019Article
- Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery.Frontiers in chemistry · 2018Review
- A Bayesian Target Predictor Method based on Molecular Pairing Energies estimation.Scientific reports · 2017Article
- USR-VS: a web server for large-scale prospective virtual screening using ultrafast shape recognition techniques.Nucleic acids research · 2016Article
- Article
- Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver.European journal of medicinal chemistry · 2014Article
- Exploration of piperidinols as potential antitubercular agents.Molecules (Basel, Switzerland) · 2014Article
- Shape-based virtual screening with volumetric aligned molecular shapes.Journal of computational chemistry · 2014Article
- Arylamine N-acetyltransferases: from drug metabolism and pharmacogenetics to drug discovery.British journal of pharmacology · 2014Review
- Prospective virtual screening for novel p53-MDM2 inhibitors using ultrafast shape recognition.Journal of computer-aided molecular design · 2014Article
- Article
- Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.British journal of pharmacology · 2013Article
- CREDO: a structural interactomics database for drug discovery.Database : the journal of biological databases and curation · 2013Article
- Small-molecule ligand docking into comparative models with Rosetta.Nature protocols · 2013Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
There is currently a shortage of chemical molecules that can be used as bioactive probes to study molecular targets and potentially as starting points for drug discovery. One inexpensive way to address this problem is to use computational methods to screen a comprehensive database of small molecules to discover novel structures that could lead to alternative and better bioactive probes. Despite that pleasing logic the results have been somewhat mixed. Here we describe a virtual screening technique based on ligand-receptor shape complementarity, Ultrafast Shape Recognition (USR). USR is specifically applied to identify novel inhibitors of arylamine N-acetyltransferases by computationally screening almost 700 million molecular conformers in a time- and resource-efficient manner. A small number of the predicted active compounds were purchased and tested obtaining a confirmed hit rate of 40 per cent which is an outstanding result for a prospective virtual screening.
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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.