1.17. Interacting with Other Programs
GastroPlus® is the most widely used software from Simulations Plus for simulating in vivo pharmacokinetic processes. Doing so often requires estimates for ADME properties that may be difficult to measure accurately. ADMET Predictor provides an export feature that passes the necessary data to GastroPlus directly. By combining predictions from ADMET Predictor with the analysis and simulation tool available in GastroPlus, you can quickly go from molecular structures to detailed simulations of dissolution, absorption, distribution, metabolism, and many other time-dependent processes in the in vivo environment.
MembranePlus™ is a state-of-the art program for mechanistic modeling of membrane permeability. With it, you can analyze the apparent kinetic constants generated by in vitro model systems like Caco-2 cells and hepatocytes so as to extract the corresponding absolute kinetic constants needed to run accurate pharmacokinetic (PK) simulations. Its ADMET Predictor Module extends the capability of MembranePlus by enabling you to predict physicochemical and CYP metabolism kinetic parameters from molecular structure alone.
DDDPlus™ is a state-of-the-art program used by formulation and analytical scientists to create mechanistic models of in vitro dissolution processes. It lets you simulate the in vitro dissolution process for active pharmaceutical ingredients (APIs) formulated with or without excipients under various possible experimental conditions in seconds, which helps you make informed decisions that will improve your chances for successful drug development. Its ADMET Predictor Module extends the program's applicability by enabling you to predict all physicochemical parameters required for DDDPlus from molecular structure alone, providing you with in silico inputs to use in your in vitro dissolution simulations for various pharmaceutical dosage forms.
Pipeline Pilot™ is built around a graphical workflow design system for data flow control and analysis that provides extensive "plug and play" support for third party software components. The drop-in graphical PP component supplied by Simulations Plus affords users the full functionality of ADMET Predictor's command line mode, taking molecular structures from the data stream as input and adding predicted ADMET properties and molecular descriptors to it. See the Installation Guide document for instructions on how to install the component.
KNIME is an open source workflow integration tool similar in many ways to Pipeline Pilot. Simulations Plus is now distributing exemplary workflows built around KNIME metanodes which utilize ADMET Predictor’s command line mode. Please see the Installation Guide provided for instructions on installing and utilizing the workflow and metanodes we provide.