1.6. TOOLS Menu
PK Simulation >> provides several options related to HTPK simulations.
>> %Fa and %Fb calculates fraction absorbed and bioavailable.
>> Dose Estimation calculates the dose required to achieve a target plasma concentration.
>> Cp-Time Curve calculates and displays simulated plasma concentration versus time curve.
>> Parameter Sensitivity Analysis runs PK parameter sensitivity analysis.
>> Peff Conversion displays an interface for creating correlations between experimental permeability and human jejunal Peff.
>> Load HIA File allows users to load a saved HIA file into ADMET Predictor.
>> Load ACAT File allows users to load a saved ACAT file into ADMET Predictor.
>>Modify HTPK Result Units displays an interface for changing the units of some HTPK result properties.
Details are provided in HTPK Simulation Module.
3D >> Provides options related to 3D conformers. See this section for details.
ADMET Modeler... (Shift+M)
Launches ADMET Modeler, which is a tool for easily building predictive structure-property and structure-activity models from your own endpoint data. It uses molecular descriptors generated by ADMET Predictor and/or external descriptors that you supply, and lets you export resulting models to ADMET Predictor as new predicted properties. Details are provided in Running ADMET Modeler.
Model Editor... (Shift+E)
The Model Editor is a graphical tool for editing the model definition files (ModelProperties.inp and TooltipsAndFormats.inp) located in the installation folder; it is recommended that it be used rather than trying to edit these files manually. Predictive models can be turned on and off, and some model parameters concerning operation and display can be modified.
Descriptor Sensitivity Analysis...
The Descriptor Sensitivity Analysis dialog allows you to explore the relationship between a model's output for a particular compound and each descriptor that used in that model, providing guidance when trying to optimize molecular properties.
Structure Sensitivity Analysis...
The Structure Sensitivity Analysis window allows you to visualize how the individual atoms of a chemical structure contribute to a predicted property.
Create New SSA Model ...
Launches the Build a structure-sensitivity model dialog to build a new model for the Structure Sensitivity Analysis window.
MedChem Designer... (Shift+D)
Launches MedChem Designer, which is an advanced molecular design software application that combines an intuitive sketching interface with fast and accurate ADMET property predictions.
Atomic Properties... (Shift+A)
Launches the Atomic Properties Display, which shows metabolic and electronic properties as atomic labels on the selected compound. The details are given in the Atomic Properties section.
pKa Microstates... (Shift+P)
Launches the pKa Microstates Display, which provides a window into how the distribution of a selected molecule's various protonation and tautomeric states varies with pH.
Solubility Profile... (Shift+S)
Launches the Solubility Profile for the selected compound where S+S_pH is calculated at the various pH points and then the resulting solubility is plotted against pH.
LogD Profile... (Shift+L)
Launches the LogD Profile for the selected compound where S+LogD is calculated at the various pH points and the effects of changing pH on the LogD is plotted.
BCS/DCS Explorer... (Shift+C)
Launches an interactive window that lets you explore how compounds are classified by two popular classification systems: the Biopharmaceutics Classification System (BCS) and the Developability Classification System (DCS). Details are provided in the section on BCS/DCS.
Query Wizard... (Shift+W)
Launches the Query Wizard dialog to help you create encoded queries.
Miner 3D... (Shift+3)
Launches the Miner3D data visualization and analysis tool.
R Group Analyzer... (Shift+R)
Launches the R Group Analyzer window, which allows a detailed analysis of a single R table.