How do I select compounds with the ‘Make Selection’ tool?

To can choose which compounds to select, there is a Selection tool which enables the user to make selections based on structural diversity, score, a combination of the two, or at random.

Selection Options

You can use this tool to select molecules with the best possible balance between structural diversity (Diversity) and another property (Property). If a data set contains both chemical structures and data, then selections can be made based on Property and Diversity. If a data set has either properties or structures, but not both, then the selection can be based on the information available. For any data set, Random selections can be made.

Property

You can select from any property or MPO score that is already available in the dataset and select the option for either a high or low value. To include multiple properties as a Property choice, create an MPO score that includes the properties you want to capture.

Diversity

When making a biased selection involving diversity, you can choose the properties you would like to be used to define diversity, by clicking the Configure Diversity button. Select the properties you want to use and then click the OK button. Please refer to the StarDrop Reference Guide for a description of the Maximin diversity metric employed.

Note: The lists will only be populated if there are appropriate data in the data set.

Balanced score versus diversity selections

You can choose how much to bias the selection between your Property and Diversity selections. Slide the bar to control the balance you want to achieve between a given property and the diversity. Please note, you can include Structure as an element of diversity. The numbers next to Diversity and Property display the ratio desired. For example, if the selection is to be based 20% on diversity and 80% on the property, the Diversity value will read 0.20, and the Property will read 0.80.

Selection Criteria

You can specify the size of the set to select either as a fixed number, as a percentage, or based on a criterion that all compounds must meet. Click on the Optimise button to start the process. The bottom of the Optimisation area will show the Generation and the Fitness of the algorithm. The closer the value is to 1.00, the more reliable the result. Note: It is usually not possible for the Fitness value to equal 1.00. Click the Stop button when the fitness has levelled out. This will select the chosen rows in the data set. If you choose to Include current selections, then all the rows which are selected when you start the process will be included in the final selection, with the algorithm choosing the best compounds to complement these to meet the selection criteria best.

Copying selections

At any time within StarDrop, you can copy selected rows into a new data set. To do this, click the button on the toolbar and choose a name for the new data set.

The Selection tool enables you to make selections based on structural diversity, score, a combination of the two, or randomly. The selection tool is available from the toolbar by clicking the button .

Selection Options

You can use this tool to select molecules with the best possible balance between structural diversity (Diversity) and another property (Property). If a data set contains both chemical structures and data, then selections can be made based on Property and Diversity. If a data set has either properties or structures, but not both, then the selection can be based on the information available. For any data set, Random selections can be made.

Property

You can select from any property or MPO score that is already available in the dataset and select the option for either a high or low value. To include multiple properties as a Property choice, create an MPO score that includes the properties you want to capture.

Diversity

When making a biased selection involving diversity, you can choose the properties you would like to be used to define diversity, by clicking the Configure Diversity button. Select the properties you want to use and then click the OK button. Please refer to the StarDrop Reference Guide for a description of the Maximin diversity metric employed.

Note: The lists will only be populated if there are appropriate data in the data set.

Balanced score versus diversity selections

You can choose how much to bias the selection between your Property and Diversity selections. Slide the bar to control the balance you want to achieve between a given property and the diversity. Please note, you can include Structure as an element of diversity. The numbers next to Diversity and Property display the ratio desired. For example, if the selection is to be based 20% on diversity and 80% on the property, the Diversity value will read 0.20, and the Property will read 0.80.

Selection Criteria

You can specify the size of the set to select either as a fixed number, as a percentage, or based on a criterion that all compounds must meet. Click on the Optimise button to start the process. The bottom of the Optimisation area will show the Generation and the Fitness of the algorithm. The closer the value is to 1.00, the more reliable the result. Note: It is usually not possible for the Fitness value to equal 1.00. Click the Stop button when the fitness has levelled out. This will select the chosen rows in the data set. If you choose to Include current selections, then all the rows which are selected when you start the process will be included in the final selection, with the algorithm choosing the best compounds to complement these to meet the selection criteria best.

Copying selections

At any time within StarDrop, you can copy selected rows into a new data set. To do this, click the button on the toolbar and choose a name for the new data set.

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