ElectroShape statistics

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ElectroShape specifications

Information


Unique identifier OMICS_12319
Name ElectroShape
Interface Web user interface
Restrictions to use None
Input data Compound
Input format SMILES string
Computer skills Basic
Stability Stable
Maintained Yes

Documentation


Maintainer


  • person_outline Armstrong MS <>

Publications for ElectroShape

ElectroShape in publications

 (6)
PMCID: 5774846
PMID: 29309403
DOI: 10.1371/journal.pcbi.1005929

[…] 2017, 136(4): 55.". the dud dataset with recalculated charge can be found at "http://dud.docking.org/inhibox.html" with the corresponding publication "armstrong m s, morris g m, finn p w, et al. electroshape: fast molecular similarity calculations incorporating shape, chirality and electrostatics[j]. journal of computer-aided molecular design, 2010, 24(9): 789-801." the code for feature […]

PMCID: 5476590
PMID: 28630414
DOI: 10.1038/s41598-017-04264-w

[…] molecules are generally referred to as test and training sets, respectively. there are fewer methods in the ligand-centric category and these are based on molecular similarity (e.g., chemmapper, electroshape polypharmacology server) or on the similarity of bioactivity spectra (e.g. compare). it is worth noting that not all methods employing molecular similarity are ligand-centric. […]

PMCID: 5338323
PMID: 28263323
DOI: 10.1038/srep43738

[…] usr method by including chemical parameters. usrcat is an extension of usr including pharmacophoric information whilst retaining the performance of the original model. other method based on usr is electroshape, that incorporates the molecular charge distribution. as a result, the new method increases the number of descriptors from 12 to 15, thus decreasing the screening speed by a 25%. […]

PMCID: 4434572
PMID: 25971923
DOI: 10.1186/s12885-015-1409-4

[…] smiles, which is a simple line notation. for each of these smiles, 3d conformational models were generated, so that each compound is represented as a set of low-energy conformations. from these, electroshape descriptors were created that enable the fast database searching. standard partial charge parameters for the electrostatic component were used as described [–]. potential targets also […]

PMCID: 3794991
PMID: 24130741
DOI: 10.1371/journal.pone.0075762

[…] are some significant prior works that compare electrostatic potentials and other molecular interaction fields for proteins only –, , ., elekit was also inspired by the commercial tools eon – and electroshape . in effect, these tools can assess similarity of electrostatic potentials. however, they work exclusively on small molecules. thus, they can identify compounds similar to a known small […]


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ElectroShape institution(s)
InhibOx, Oxford Centre for Innovation, New Road, Oxford, UK; Department of Chemistry, University of Oxford, InhibOx Laboratory, Oxford Centre for Innovation, New Road, Oxford, UK

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