What's New in ACD/ADME Suite
Version 4 to Version 5
Cytochrome P450 Substrate Module
Predict whether your compound is a substrate for metabolism by any of the 5 major isoforms of CYP450—CYP3A4, CYP2D6, CYP2C9, CYP2C19, CYP1A2. Predictions are provided for inhibition with Ki < 50 μM, from chemical structure. This is a trainable module.
Cytochrome P450 Regioselectivity Module
The current CYP3A4 Regioselectivity module has been expanded to include prediction of metabolism by Human Liver Microsomes and the 5 major metabolizing enzymes of the CYP450 family.
- Predict all possible metabolism sites in a molecule, with accompanying biotransformation reactions listed
- Predict the probability of CYP450-mediated metabolic reactions taking place at particular sites of the molecule
- View most probable site of metabolism with results color-mapped onto the structure
Spreadsheet Functionality
View all your ADME/Tox and PhysChem prediction results for multiple compounds in one interface. Choose the properties to be calculated upon file import and analyze the data with easy to use ranking, sorting, and graphing tools to reach the best understanding of your results.
Other changes in the software include faster calculation times for predictors, changes to folder structures, and automatic loading of Self-training libraries in Batch mode.
Download detailed What's New, or contact your Account Manager or Distributor.
Version 4 to Version 5
Cytochrome P450 Substrate Module
Predict whether your compound is a substrate for metabolism by any of the 5 major isoforms of CYP450—CYP3A4, CYP2D6, CYP2C9, CYP2C19, CYP1A2. Predictions are provided for inhibition with Ki < 50 μM, from chemical structure. This is a trainable module.
Cytochrome P450 Regioselectivity Module
The current CYP3A4 Regioselectivity module has been expanded to include prediction of metabolism by Human Liver Microsomes and the 5 major metabolizing enzymes of the CYP450 family.
- Predict all possible metabolism sites in a molecule, with accompanying biotransformation reactions listed
- Predict the probability of CYP450-mediated metabolic reactions taking place at particular sites of the molecule
- View most probable site of metabolism with results color-mapped onto the structure
Spreadsheet Functionality
View all your ADME/Tox and PhysChem prediction results for multiple compounds in one interface. Choose the properties to be calculated upon file import and analyze the data with easy to use ranking, sorting, and graphing tools to reach the best understanding of your results.
Other changes in the software include faster calculation times for predictors, changes to folder structures, and automatic loading of Self-training libraries in Batch mode.
Download detailed What's New, or contact your Account Manager or Distributor.
