ChemMine tools statistics

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Associated diseases

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ChemMine tools specifications

Information


Unique identifier OMICS_03961
Name ChemMine tools
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes

Subtool


  • ChemmineR

Publications for ChemMine tools

ChemMine tools in publications

 (23)
PMCID: 5786798
PMID: 29133550
DOI: 10.1128/AAC.01640-17

[…] the similarity between two molecules, a and b, a the number of 1 bits in molecule a, b the number of 1 bits in molecule b, and c the number of common bits. all calculations were performed using the chemminer package () under r.3.3.3. clustering analysis was performed using the r base stats package, and the gplots package was used for the plots., we thank the medicines for malaria venture […]

PMCID: 5761900
PMID: 29320554
DOI: 10.1371/journal.pone.0191006

[…] class to the phytochemicals. the query is mapped to the various classes based on its features that are calculated using superstructure-search operations and other properties. clustering toolbox from chemmine tools [] was used for clustering the phytochemicals. the hierarchical clustering algorithm was opted, that forms a hierarchy of clusters based on pairwise compound similarities using […]

PMCID: 5669956
PMID: 29137330
DOI: 10.18632/oncotarget.20915

[…] zinc15. these compounds were subjected to the virtual screening workflow, and the 1000 top-ranking compounds were clustered by their structural similarities using the binning clustering algorithm in chemmine tools [], with a similarity cutoff of 0.4. to increase the diversity of the candidate structures, only one compound in each cluster, with the best score, was selected for bioassay […]

PMCID: 5767195
PMID: 28831657
DOI: 10.1007/s10822-017-0049-y

[…] near-native poses (see “” section). accordingly, we identified the ligand that is most similar to fxr1-36 for targets fxr37-102 based on the tanimoto distance calculated using fmcsr [] and chemminer packages []. the corresponding receptor conformation was used as the protein input for all docking runs in stage2., as for input ligand ensemble, we followed the stage1 protocol […]

PMCID: 5429831
PMID: 28408735
DOI: 10.1038/s41598-017-00908-z

[…] features, a column named outcome was appended which had a ‘yes’ or ‘no’ value if a particular se was associated with a drug or not., we computed tanimoto coefficient (tc) between the drugs using the chemminer package available from r scripting language. chemminer converts the chemical structures in the structural data format (sdf) to atom pair fingerprints and the obtained fingerprints are used […]


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ChemMine tools institution(s)
Department of Botany and Plant Sciences, University of California Riverside, Riverside, CA, USA

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