Epik pipeline

Epik specifications

Information


Unique identifier OMICS_16063
Name Epik
Software type Package/Module
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux
Computer skills Medium
Stability Stable
Maintained Yes

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Maintainer


  • person_outline John Shelley <>

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Publications for Epik

Epik IN pipelines

 (2)
2017
PMCID: 5500575
PMID: 28684785
DOI: 10.1038/s41598-017-05058-w

[…] the screening database, emolecules plus65, was prepared with ligprep66 to desalt, add hydrogen atoms and generate tautomers, stereoisomers (max 32) and 3d conformations (max 10 ring conformations). epik and the opls 2005 force field were applied to generate charge states at ph: 7.0 ± 1.066. ligfilter was used to remove structures with reactive functional groups and match the properties […]

2013
PMCID: 3880490
PMID: 24366428
DOI: 10.1007/s10822-013-9698-7

[…] from the dud in mol2 format and prepared using the ligprep [40] tool from schrödinger. chemical structures were submitted to generation of stereoisomers and alternative ring conformations. the tool epik [41–43] was used to produce different ionization and tautomeric states at physiological ph. finally, energy minimizations of all structures were performed with the opls 2005 force field., […]

Epik institution(s)
Schrödinger Inc, New York, NY, USA

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