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eMolecules specifications


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


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eMolecules citations


Nitrothiophene carboxamides, a novel narrow spectrum antibacterial series: Mechanism of action and Efficacy

Sci Rep
PMCID: 5940854
PMID: 29740005
DOI: 10.1038/s41598-018-25407-7

[…] In the quest to discover novel hits against Gram-negative bacteria, a diverse set of 3000 compounds from a commercially available chemical library (Emolecules database) were screened against WT E. coli CGSC#7636 (BW25113), E. coli ∆acrB JW0451-2, and E. coli ∆tolC JW5503-1 in a whole-cell based growth inhibition assay. The reason for choosing spe […]


Computer Aided Drug Design in Epigenetics

PMCID: 5857607
PMID: 29594101
DOI: 10.3389/fchem.2018.00057

[…] o 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. S […]


Caveat Usor: Assessing Differences between Major Chemistry Databases

PMCID: 5900829
PMID: 29451740
DOI: 10.1002/cmdc.201700724

[…] from inspecting Table  which shows a confusing pattern for just five vendor examples, including some websites not declaring exact totals. Loading dates are problematic, as can be seen in the case of eMolecules not updating since 2009 in CS or 2012 in UC but further confounded by deciding not to submit to PC at all. To add to the non‐obvious, it turns out that users can, in fact, find some eMolecu […]


Virtual screening workflow tutorials and prospective results from the Teach Discover Treat competition 2014 against malaria

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

[…] w 1 and 28 from Workflow 2, three were in common) were already present in the primary HTS and confirmatory screen provided by the TDT challenge, as such molecules were not explicitly removed from the eMolecules catalog before the virtual screen ( ). One of these compounds, SJ000154494 ( , EC 50 = 0.44 µM as measured in this study) was found inactive in the previous primary screen and confirmatory […]


Objective, Quantitative, Data Driven Assessment of Chemical Probes

Cell Chem Biol
PMCID: 5814752
PMID: 29249694
DOI: 10.1016/j.chembiol.2017.11.004
call_split See protocol

[…] s 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 cross-refer […]


Computational exploration of the chemical structure space of possible reverse tricarboxylic acid cycle constituents

Sci Rep
PMCID: 5727506
PMID: 29235498
DOI: 10.1038/s41598-017-17345-7
call_split See protocol

[…] t and searched the Reaxys database (www.reaxys.com) in batch search mode. Reaxys is essentially the up-to-date version of the former Beilstein online database; it also cross-references the PubMed and eMolecules databases.The databases differ in important aspects, for example, Reaxys comprises a large set of peer-reviewed collated and curated structures, which are redundant in some respects, while […]


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