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DemQSAR specifications

Information


Unique identifier OMICS_13728
Name DemQSAR
Interface Web user interface
Restrictions to use None
Input data One or more molecules in SDF format
Input format TXT
Output data Predicted Human VDss and CL values, 2-dimensional structures, SMILES codes, molecular structure formula, molecular weights
Output format XLS, TXT, XML
Programming languages Java
Computer skills Basic
Version 0.8
Stability Stable
Maintained No

Taxon


  • Primates
    • Homo sapiens

Maintainer


This tool is not available anymore.

Information


Unique identifier OMICS_13728
Name DemQSAR
Software type Application/Script
Interface Command line interface
Restrictions to use None
Input data One or more molecules in SDF format
Output data An output folder with correlation plots (in PDF format as vector graphics) in case of a regression and ROC curves in case of a classification, SDF files which contain the predicted properties
Output format PDF
Operating system Unix/Linux, Mac OS, Windows
Programming languages Java
Computer skills Advanced
Version 0.90
Stability Beta
Maintained No

Taxon


  • Primates
    • Homo sapiens

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Publication for DemQSAR

DemQSAR citation

library_books

How to Choose In Vitro Systems to Predict In Vivo Drug Clearance: A System Pharmacology Perspective

2015
Biomed Res Int
PMCID: 4619875
PMID: 26539530
DOI: 10.1155/2015/857327

[…] ave been developed rapidly [–]. Yap et al. [] present statistical learning models based on mixed physicochemical and topological descriptors. Demir-Kavuk et al. [] develop a single application called DemQSAR. Simcyp [] and Gastroplus [] are developed originally in collaboration with major pharmaceutical companies to simulate and predict drug clearance and drug interaction in virtual patient popula […]


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DemQSAR institution(s)
Institute of Chemistry and Biochemistry, Freie Universität Berlin, Berlin, Germany; Department of Medicinal Chemistry, Boehringer Ingelheim Pharmaceuticals, Inc, Ridgefield, CT, USA
DemQSAR funding source(s)
This work was supported by the International Research Training Group (IRTG) on ‘‘Genomics and Systems Biology of Molecular Networks’’ (GRK1360 and GRK1772, German Research Foundation (DFG)).

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