Maximum Common Substructure
Introduction
The largest common substructure refers to the largest substructure segment shared between two or more compounds, which can be applied in scenarios such as the same skeleton search, molecular library analysis, and the search for pharmacophore. The maximum common substructure method produces chemically more meaningful search results by identifying common features on the structure of two compounds, and is the most effective way to identify local structural similarities and inter-compound similarities of compounds with large size differences.
The Maximum Common Substructure module of the Hermite platform provides a maximum common substructure search function based on the SMILES representation of compound fragments. With the help of Hermite 's simple operation interface, you can easily, quickly and accurately search for the maximum common substructure between compounds.
This tutorial is based on the Maximum Common Substructure module of the Hermite platform to calculate the maximum common substructure for 508 compounds in the following file.
1. Usage
1.1 Entrance
The left-hand general menu bar Function → Molecules Recommendation → Maximum Common Substructure.
The operation box of Maximum Common Substructure (shown in the red box) appears on the right. The overall interface is as follows:
1.2 Upload molecular dataset
Select File
Click the Select File checkbox → Select the file (pyridazine.smi) from the local folder and upload it.
1.3 Set and submit tasks
Ligand Filter is not set.
Job Name named the task "Pyridazine - MCS".
Click "Submite" to submit the task.
2. Results show
2.1 Entrance
The left common menu bar "Job" → find the task "Pyridazine - MCS" → click "Show" in the Operation column to view the result of the task.
2.2 Display of results
The 2D Workspace window pops up to display the calculated maximum common substructure.
As shown, the largest common substructure of these 508 compounds is pyridazine (Pyridazine).
