ADMET Predictor is sophisticated, yet very easy to use, computer software for advanced predictive modeling of ADMET properties. The "ADMET" acronym is commonly used in the pharmaceutical industry to indicate all the phenomena associated with Absorption, Distribution, Metabolism, Elimination, and Toxicity of chemical substances in the human body. ADMET Predictor not only rapidly estimates a number of vital ADMET properties (listed below) from molecular structures, but is also capable of building predictive models of new properties from user's data via its integrated ADMET Modeler™ module. The program predictions can be further utilized as inputs for our software products GastroPlus™ and MedChem Studio™, or used internally by a flexible screening filters ADMET Risk that can include any combination of predicted properties. All predictions for single structures, as well as structure editing, can also be directly accessed from MedChem Designer™.
• The new pKa model developed in collaboration with Bayer HealthCare is now available for everyone to use. The "applicability domain" has been expanded through the addition of thousands of Bayer compounds. What does this mean for you? The top-rated property models become more accurate, leading to better screening results, inputs for GastroPlus™ simulations, etc...
• All predictive models were retrained.
• New models added to predict P-gp inhibition and chemical biodegradability.
• Classification models created with ADMET Modeler™ automatically include confidence estimates for each prediction. Error rate and uncertainty, along with prediction and error distributions graphs are included as part of automatic confidence analysis.
• New algorithms to select the best artificial neural network model have been implemented.
• "Soft" decision boundaries can now be used in ADMET Risk™ instead of hard cutoffs.
• and more!