MedChem Studio specifications

Information


Unique identifier OMICS_16039
Name MedChem Studio
Software type Package/Module
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux
Computer skills Medium
Stability Stable
Maintained Yes

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Maintainer


  • person_outline DDDPlus Team <>

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MedChem Studio in publications

 (5)
PMCID: 5191847
PMID: 28053519
DOI: 10.2147/COPD.S121079

[…] mechanism of yhqfc remains unclear. to address this problem, a network pharmacology-based strategy was proposed in this study. at first, the putative target profile of yhqfc was predicted using medchem studio, based on structural and functional similarities of all available yhqfc components to the known drugs obtained from the drugbank database. then, an interaction network was constructed […]

PMCID: 4021816
PMID: 24828823
DOI: 10.1038/srep04965

[…] simultaneously after these procedures. the docking conformation of each ligand and the pocket was visualized by chevi (simbiosys inc. canada). the chemical skeleton clustering was performed using medchem studio (simulations plus inc. usa)., the experimental procedures of western blot (wb), gst-pull down (gpd) and co-immunoprecipitation (co-ip) were performed as described before. […]

PMCID: 3820577
PMID: 24244263
DOI: 10.1371/journal.pone.0072786

[…] classes of compounds; three compounds belonged to the same class. analog retrieval was performed by chemical fingerprint similarity search and supplemented by substructure searches of identified medchem studio scaffold (c2) (simulation plus inc.). this resulted in an additional 78 compounds that were assayed. of the 300 compounds run against the secondary assays 27 compounds were positive […]

PMCID: 3665234
PMID: 23762151
DOI: 10.1155/2013/658531

[…] the metabolic type. these molecules were then exported as a mol file., drug data of 1447 fda-approved drugs were collected from drugbank database (http://www.drugbank.ca/, accessed on 2011.10.16). medchem studio (medchem studio, 3.0; simulations plus, inc., lancaster, ca, 2012.) could be powerful to quickly identify all molecules that are structurally similar to a reference molecule […]

PMCID: 3401038
PMID: 22500615
DOI: 10.1021/cb2004884

[…] had clogp of less than 5, 135 hits had less than 10 hba, and all 140 hits had less than 5 hbd (table 1 in ). most of the hits followed lipinsky’s rule of 5., the 140 hits were further clustered with medchem studio to identify common structure elements among this diverse set of structures. compounds were grouped into 32 clusters and 8 singletons. table 1 in summarizes the in vitro anti-tb […]


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MedChem Studio institution(s)
Simulations Plus, Inc., Lancaster, CA, USA

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