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| isoCYP |
| Prediction of the predominant isoform of humane cytochrome P450 substrates. |
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Features |
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| Features |
Description |
| input
file format |
MDL SDFile (incl. Molfile), SMILES,
CTX file |
| output
file format |
MDL SDFile (incl. Molfile), CTX file
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| property |
isoform specificity of human cytochrome P450 3A4, 2D6 and 2C9 substrates |
| predictivity |
84-89% in cross-validation experiments and with an external validation data set |
| applicability |
small to medium-sized, typically drug-like molecules |
| speed |
0.2 ms/cpd on a 1.0 GHz workstation (batch version) |
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User Interface
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- Command line interface supporting batch mode
- Wizard-driven graphical user interface including
- visualization of chemical structures, predicted cytochrome P450 isoform specificity and read-in information
- options for sorting and filtering of compounds
- structure input via file or by a molecule editor
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System Requirements |
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- Microsoft Windows 2000/XP (win32)
- SUSE x86 Linux (release 8/9, kernel 2.4/2.6, AMD64 on request)
- RedHat x86 Linux 8, 9, Enterprise (kernel 2.4/2.6)
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Additional Info |
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Reference
- Terfloth, L.; Bienfait, B.; Gasteiger, J. Ligand-Based Models for the Isoform Specificity of Cytochrome
P450 3A4, 2D6, and 2C9 Substrates. J. Chem. Inf. Model. 2007, 47, 1688-1701.
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| Downloadable PDFs
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| A demo version is available on request.
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