isoCYP - Prediction of the Predominant Isoform of Human Cytochrome P450 Substrates
isoCYP provides a powerful and fast method to predict the predominant human cytochrome P450 isoform by which a given chemical compound is metabolized in phase I.
Features & Functionality
- Prediction of the predominant human cytochrome P450 isoform by which a given chemical compound is metabolized in phase I
Current isoforms:- CYP450 3A4
- CYP450 2D6
- CYP450 2C9
- Reliable and robust model performing with a predictivity of 84-89% in cross-validation experiments and with an external validation data set
- Visualization of the chemical structures, predicted CYP450 isoform specificity and read-in information
- Highly interactive and intuitive, wizard-driven graphical user interface
- Sorting and filtering of compounds
- Structure input via file or molecule editor
- Support of standard file formats for structure input and output (e.g., MDL MOL/SDFile, SMILES)
- Predictions for small to medium-sized, typically drug-like molecules in about 0.1 ms CPU time
User Interface
- 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
Screenshot
System Requirements
- 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)
Additional Info
Downloadable PDFs
Online Demonstration
isoCYP can be tested free of charge online.
Evaluation Version
A demo version is available on request free of charge. Please register in our Download Area.