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UFSRAT specifications


Unique identifier OMICS_08052
Alternative name Ultra-fast Shape Recognition with Atom Types
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes


  • person_outline Steven Shave

Publication for Ultra-fast Shape Recognition with Atom Types

UFSRAT citations


Identification and activity of inhibitors of the essential nematode specific metalloprotease DPY 31

PMCID: 4658336
PMID: 26546217
DOI: 10.1016/j.bmcl.2015.10.077

[…] (hydroxamates, mercaptosulfides, phosphinic acids, sulfodiimines) was carried out using Sieve. 100 random conformations for each of the matches found were generated using Multiconf-DOCK. The programs UFSRAT and ROCS were used to search the custom virtual library for molecules with different types of similarity to the known ligands.As DPY-31 has not been crystallized, structure-based virtual screen […]


Structure and Ligand Based Virtual Screening Identifies New Scaffolds for Inhibitors of the Oncoprotein MDM2

PLoS One
PMCID: 4401541
PMID: 25884407
DOI: 10.1371/journal.pone.0121424

[…] itial ligand-based pharmacophore screen found that compounds 1, 2, 16 and 19 were present in the output from the ROCS 3D similarity search. Compounds 16, 19 and 24 were present in the output from the UFSRAT 3D similarity search. Only 16 was present in the EDULISS 2D similarity search output. None of the compounds that exhibited activity in both assays were present in the LIDAEUS rigid-body docking […]


Biochemical evaluation of virtual screening methods reveals a cell active inhibitor of the cancer promoting phosphatases of regenerating liver

Eur J Med Chem
PMCID: 4255093
PMID: 25159123
DOI: 10.1016/j.ejmech.2014.08.060
call_split See protocol

[…] lecules). The following similarity thresholds were used: 0.95 (USR score), 0.9 (ROCS shape tanimoto score) and 0.8 (MACCS tanimoto score) leading to 693, 23 and 30 highlighted molecules respectively. UFSRAT is available as a webserver and thus it screened a different multi-conformer database of commercially available molecules (19,412,000 conformers, with an average of four conformers per molecul […]


Structure based and ligand based virtual screening of novel methyltransferase inhibitors of the dengue virus

BMC Bioinformatics
PMCID: 3278841
PMID: 22373153
DOI: 10.1186/1471-2105-12-S13-S24
call_split See protocol

[…] rs (ChemBridge, MayBridge, PubChem, Sigma-Aldrich, Salor, Fluka and Specs), covering approximately one million chemical compounds. The concept of the similarity search employed in EDULISS is based on Ultra Fast Shape Recognition with Atom Types (UFSRAT) []. The top 500 compounds with the highest structural similarity to SAH and RTP were used for further molecular docking analysis. […]


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UFSRAT institution(s)
Centre for Translational and Chemical Biology, University of Edinburgh, Edinburgh, UK

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