eMolecules protocols

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eMolecules specifications

Information


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

Maintainer


  • person_outline eMolecules Team <>

eMolecules in pipeline

2017
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 plus, was prepared with ligprep to desalt, add hydrogen atoms and generate tautomers, stereoisomers (max 32) and 3d conformations (max 10 ring conformations). epik and the opls 2005 force […]


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eMolecules in publications

 (38)
PMCID: 5857607
PMID: 29594101
DOI: 10.3389/fchem.2018.00057

[…] identify distinct chemotypes from known inhibitors using pharmacophore models, shape-based 2d fingerprint searches. the extensive set of substructures obtained was submitted to molecular docking in emolecules database and manual selection for further experimental validation. finally six novel hits (compounds 71–76 in figure ) including four unprecedented acetyl-lysine mimetics were identified. […]

PMCID: 5580409
PMID: 28928948
DOI: 10.5256/f1000research.12868.r24285

[…] was trained using all data points of the primary hts in order to obtain predictions for the held-out test set and for task 3., in task 3, the goal was to select a list of 1000 compounds from the emolecules ( https://www.emolecules.com) catalog, with nearly 5.5 million commercially available compounds. as a first step, the molecules were filtered using the property filters described in […]

PMCID: 5814752
PMID: 29249694
DOI: 10.1016/j.chembiol.2017.11.004

[…] important for chemical tool selection and thus we provide this information in each chemical tool synopsis page. we consider a compound is commercially available if it is present in the catalogue of emolecules (https://www.emolecules.com/) that comprises over 8 million compounds from a network of suppliers. to identify if a compound is present in the emolecules database we use unichem […]

PMCID: 5727506
PMID: 29235498
DOI: 10.1038/s41598-017-17345-7

[…] (cas # 1069-50-7))., using these definitions, we were able to avoid a significant amount of 18,247 redundant structures in the enumerated set. however, comparison of the enols and hydrates from the emolecules database showed that there was one structure which was identified as an enol which did not exist as a ketone in the generated set, 2,3-dihydroxyfumaric acid. this compound is found […]

PMCID: 5617373
PMID: 28959730
DOI: 10.1126/sciadv.aao1551

[…] libraries. compounds were provided as dmso stocks in 96-well compound storage plates at a concentration of 10 mg ml−1 and were stored at −20°c until use. dry stocks of hits were purchased from emolecules., the synthesis of awb124 and awg117 are described in supplementary material and methods and schemes s1 and s2, and the chemical characterization of both compounds is listed below. […]


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