Sep 13 2018
To run a full panel screen:
- Read in a set of chemicals you wish to screen against the MolScreen panel (e.g File/Open sdf).
- Select Chemistry/MolScreen/Full Model Panel
- Select the model type you would like to screen from the tab menu.
- Use the dropdown button in the table Tools panel (right hand side) to locate the chemical table you wish to screen.
- There are some options which can be selected: Color will color the table by a rainbow scaled to the value range in the table. LookupOnly will search your chemicals to see if they are contained in the training and test set. deleteEmptyCols will clean up your results table by removing columns that do not have data. PairwiseTable will generate a model and target pairwise table.
- Select the targets you wish to screen against by selecting the rows in the table. Click on the row number to select the row (the row will then be shaded blue). Use the CTRL key and click to select a non-contiguous range or use Tab to select a contiguous range of models.
- Click Apply Selected Models
- The results will be displayed in a separate table.
To view the performance of a model select the model by selecting the row number and then choose Check Model Performance in the Tools panel of the table.