HASL MCP Analyze Dialog Box
- Ligand Column
- field
- Enter the column number from the currently open table where the Ligand
Name Data for the molecule set can be found. This necessary column is
automatically created by the HASL MCP Database Dialog
command.
- Conformers Column
- field
- Enter the column number from the currently open table where the Conformer
Sequence Data for the molecule set can be found. This necessary column is
automatically created by the HASL MCP Database Dialog
command.
- Activity Data Column
- field
- Enter the column number from the currently open table where the Activity
Data for the molecule set can be found.
- HASL Column
- field
- Enter the column number from the currently open table where the molecule
lattice HASL results for the molecule set can be found.
- HASL MCP Results File
- field
- Enter the name of the output file from the MCP (Run) Command. If you
are continuing in the same Sybyl session that ran the MCP, this field
wil be automatically filled.
- Write MCP Analysis / Filename
- checkbox and field
- If you wish the MCP analysis program to produce a formatted output file,
select this option. Regardless, however, the analysis program will produce
an unformatted file to fill the selected Molecular SpreadSheet columns.
- MSS Columns: Conformation Frequency in Models
- checkbox
- Add a column to the Molecular SpreadSheet that lists the frequency of each
conformer in the MCP models.
- MSS Columns: Conformation C-V r2 Score
- checkbox
- Add a column to the Molecular SpreadSheet that tabulates a metric of the
cross-validated r2 of MCP models including the conformer.
- MSS Columns: Conformation Average Error Score
- checkbox
- Add a column to the Molecular SpreadSheet that tabulates a metric of the
average error of MCP models including the conformer.
- MSS Columns: Conformation Slope of Fit Score
- checkbox
- Add a column to the Molecular SpreadSheet that tabulates a metric of the
slope of each predicted vs. actual fit line that includes the conformer. (This score is
optimum for slope = 1.00.)
- MSS Columns: Conformation AMD Composite Score
- checkbox
- Add a column to the Molecular SpreadSheet that tabulates the AMD composite score which
combines, C-V r2, average error, and slope-of-fit.
- MSS Columns: Conformation Rank: C-V r2 Score
- checkbox
- Add a column to the Molecular SpreadSheet that ranks, for each conformation
(of each ligand), the quality of that conformation based on the C-V r2 Score.
- MSS Columns: Conformation Rank: Ave Error Score
- checkbox
- Add a column to the Molecular SpreadSheet that ranks, for each conformation
(of each ligand), the quality of that conformation based on the Average Error Score.
- MSS Columns: Conformation Rank: Slope Score
- checkbox
- Add a column to the Molecular SpreadSheet that ranks, for each conformation
(of each ligand), the quality of that conformation based on the Slope of Fit Score
- MSS Columns: Conformation Rank: AMD Score
- checkbox
- Add a column to the Molecular SpreadSheet that ranks, for each conformation
(of each ligand), the quality of that conformation based on the AMD Composite Score.