Sometimes, the similarity search of ligands can help scientists to find potential compounds fastly. In this tutorial, the fingerprint similarity and 3D structural similarity searches are introduced for molecular comparison or simple virtual screening based on appointed ligand structure. Here, MolAICal (https://doi.org/10.1093/bib/bbaa161) is employed for this tutorial.
2. Materials
2.1. Software requirement
1) MolAICal: https://molaical.github.io
2.2. Example files
1) All the necessary tutorial files are downloaded from:
https://github.com/MolAICal/tutorials/tree/master/011-similaritySearch
For more detailed procedures, please go to https://molaical.github.io, and click the section named "Tutorials" in the left part of webpage. Once "Tutorials" open, you can freely find pdf file about this tutorial (see Figure 1):
You can repeat this tutorial according to the content of pdf file.
