Knowledge Base

Article ID: 1572 - Last Modified:

I have a small scaffold and would like to find compounds that contain the same or similar shape. Is there a way to do this using Schrödinger software?

This should be possible using Shape Screening. In the Options dialog box of the Shape Screening panel, set the "Similarity normalization" to "Query structure", and set the similarity threshold to a high value. Setting this to 0.9, for instance will, roughly speaking, identify screening structures that can overlap with 90% of the scaffold.

Keywords: Maestro

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles