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 Yes

Taxon


  • Animals
    • Homo sapiens

Maintainer


  • person_outline Ernst-Walter Knapp <>

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 Yes

Taxon


  • Animals
    • Homo sapiens

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Maintainer


  • person_outline Ernst-Walter Knapp <>

DemQSAR article

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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