eMolecules pipeline

eMolecules specifications


Unique identifier OMICS_02746
Name eMolecules
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes


  • person_outline eMolecules Team <>

eMolecules IN pipeline

PMCID: 5500575
PMID: 28684785
DOI: 10.1038/s41598-017-05058-w

[…] used only the ligands with submicromolar dose-response affinity or activity values (k i, pk i, ec50, pec50, ic50 and pic50), and the highest assay confidence scores: 8 or 9. 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 […]

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