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Molinspiration specifications

Information


Unique identifier OMICS_05002
Name Molinspiration
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes

Documentation


Information


Unique identifier OMICS_05002
Name Molinspiration
Software type Application/Script
Interface Graphical user interface
Restrictions to use License purchase required
Operating system Unix/Linux, Mac OS, Windows
Programming languages Java
Computer skills Medium
Stability Stable
Maintained Yes

Versioning


No version available

Documentation


Molinspiration citations

 (166)
library_books

A new insight into identification of in silico analysis of natural compounds targeting GPR120

2018
PMCID: 5951878
PMID: 29780684
DOI: 10.1007/s13721-018-0166-0

[…] al SMILES format and converted to Protein Data Bank (PDB) coordinates file using Online SMILIS translate (http://cactus.nci.nih.gov/translate/). The selected ligand molecules were checked through the Molinspiration online server (http://www.molinspiration.com/cgi-bin/properties) for identifying their drug-likeness properties, and only 89 molecules that obey the Lipinski’s rule of five were used fo […]

call_split

Naphthoquinone Derivatives as Scaffold to Develop New Drugs for Tuberculosis Treatment

2018
Front Microbiol
PMCID: 5900025
PMID: 29686657
DOI: 10.3389/fmicb.2018.00673
call_split See protocol

[…] Characteristics of theoretical absorption, distribution, metabolism, and excretion (ADME) and toxicological effects of the compounds were determined by in silico analysis, using the free software: Molinspiration, Swiss ADME (), and OSIRIS Property Explorer. According to the Lipinski Rule-of-Five, the following physicochemical parameters were evaluated: molecular weight, logP, H-bond donors, and […]

call_split

Synthesis, characterization, computational studies and biological activity evaluation of Cu, Fe, Co and Zn complexes with 2 butanone thiosemicarbazone and 1,10 phenanthroline ligands as anticancer and antibacterial agents

2018
PMCID: 5938540
PMID: 29743867
DOI: 10.17179/excli2017-984
call_split See protocol

[…] Computational studies were performed using computer aided softwares. Molecular docking was done using iGEMDOCK version 2.0 and OSIRIS data warrior version 4.6.1 was used to assess toxicity whereas Molinspiration version 2016.03 was used to calculated bioactivity score and other physicochemical properties. The structures of receptors topoisomerase II (Topo II) (PDB i.d. 4GFH) and ribonucleoside […]

library_books

Combined in Vitro and in Silico Studies for the Anticholinesterase Activity and Pharmacokinetics of Coumarinyl Thiazoles and Oxadiazoles

2018
PMCID: 5879128
PMID: 29632858
DOI: 10.3389/fchem.2018.00061

[…] the drug discovery and development process. Therefore, Lipinski's criteria and oral rat LD50 value were estimated for top ranked active compounds by using TEST (Toxicity Estimation Software Tool) and Molinspiration online software. Top five compounds selected from coumarinyl thiazoles and oxadiazole (6b, 6h, 6i, 11a, and 11e) for the analysis and results were summarized in Table . Polar surface ar […]

call_split

Bioactivity Assessment of Indian Origin—Mangrove Actinobacteria against Candida albicans

2018
Mar Drugs
PMCID: 5852488
PMID: 29439535
DOI: 10.3390/md16020060
call_split See protocol

[…] The categorized compounds from GCMS analysis were predicted for their possible biological activity potentials through Molinspiration and PASS [,]. […]

library_books

Functional odor classification through a medicinal chemistry approach

2018
Sci Adv
PMCID: 5817921
PMID: 29487905
DOI: 10.1126/sciadv.aao6086

[…] Sigma-Aldrich) and diluted in freshly prepared Ringer’s solution to a final concentration of 30 μM just before experiments. Dimensional representations (2D and 3D) of the molecule were obtained using Molinspiration Cheminformatics free software (www.molinspiration.com). […]

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Molinspiration institution(s)
Molinspiration Cheminformatics, Nova ulica, Slovensky Grob, Slovakia

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