Hitlist Clustering

The hitlist clustering floe is designed for clustering hitlists output from other floes, such as large scale floes and ROCS floes. This tutorial describes how to run this specific floe. For general guidance on this floe and the other large scale clustering floes, please refer to the large scale clustering tutorial.

Floes used in this Tutorial

The floes used in this tutorial are:

• 2D Hitlist Clustering

• 3D Hitlist Clustering

Required Inputs

This Floe can take a hitlist with several hundred thousand input molecules as input. The 3D Floe will only look at the active conformer for datasets that contain multiconformer molecules. The 3D Floe will ignore molecules without 3D coordinate information.

The sphere exclusion radius should be chosen carefully, see the section in the large scale clustering tutorial for more details on this.

This Floe requires a score field to be selected and the sort order for that score field. Any records missing this score field will be skipped and sent to the failure dataset. Output will be sorted based on this score field.

Required Score Parameters

Floe Report

In addition to information on the clusters found, the report will display average score and the best score for any molecule in each cluster. Clusters will be sorted by their average score.

Hitlist Clustering Report

Troubleshooting

Refer to the troubleshooting section in the large scale clustering floe tutorial for advice on any problems encountered while running this Floe.