mcule protocols

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mcule specifications

Information


Unique identifier OMICS_17250
Name mcule
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes

Documentation


Maintainer


  • person_outline Robert Kiss <>

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Publication for mcule

mcule in pipeline

2016
PMCID: 4866741
PMID: 27226709
DOI: 10.2147/DDDT.S101929

[…] predicted structure was further evaluated by the molprobity server. finally, ramachandran outliers and poor rotamers were corrected by the wincoot tool., numerous online servers and tools (chemdraw, mcule, vega zz, osiris property explorer, molinspiration, cresset, pymol, discovery studio, autodocktools, and ucsf chimera 1.6) were utilized to design novel compounds that might potentially inhibit […]


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mcule in publications

 (16)
PMCID: 5953938
PMID: 29765058
DOI: 10.1038/s41598-018-25440-6

[…] (4) 1,000 fda-approved drugs chosen at random from 1,800 drugs deposited in https://www.drugbank.ca/; and (5) ten samples, 1,000 molecules each from the libraries sold by mcule (www.mcule.com), a leading commercial provider of compound libraries. the “vocabularies” derived from these collections comprised 1.75 million unique mcs words for (1), and tens of thousands […]

PMCID: 5505960
PMID: 28698584
DOI: 10.1038/s41598-017-05314-z

[…] side chain(s), were designed using the online zinc software (http://zinc.docking.org) for the validation of biological properties of stk1 inhibition. these compounds were custom synthesized (mcule co., sandiego, california) (fig. ) at >95% purity and were initially stocked at 25 mm concentration in dmso and stored at −80 °c. subsequent dilution to the desired concentration was carried […]

PMCID: 5476443
PMID: 28652811
DOI: 10.2147/BCTT.S132074

[…] it involves the application of a scoring function preceeding docking of candidate ligands into a protein target with high binding energies., in the current study, the drug discovery platform mcule was utilized to employ sbvs. for this, an mcule database of filtered compounds was created manually. mcule has a built-in ad vina tool, which was used to perform molecular docking. in sbvs, […]

PMCID: 5400773
DOI: 10.1186/s13321-017-0212-4

[…] will help the decision making process when selecting commercially available compound libraries for vs., the 11 large compound libraries deposited in zinc15 were chosen in the analysis, and they are mcule, enamine, chemdiv, vitasm, uorsy, chembridge, lifechemicals, zelinskyinstitute, specs, chemicalblock and maybridge. mcule is the largest library in zinc15, and it contains 4,922,295 molecules. […]

PMCID: 5389830
PMID: 28403212
DOI: 10.1371/journal.pone.0175481

[…] prepared substrate was incubated at room temperature 30 mins prior to use. nluc inhibitor, methyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b] pyridine-3-carboxylate (mcule #5781513678, palo alto, ca) was added to a final concentration of 5 μm. one hundred microliters of substrate was injected into each well followed by immediate luminescence reading. plate reader […]


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mcule institution(s)
mcule.com Ltd., Budapest, Hungary

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