Drug discovery, as the source of medical innovation, is an important part of new medicine research and development. Drug discovery is implemented by target selection and confirmation. In order to discover available compounds in the fragment space from billion-scale compound libraries, chemical fingerprint is usually retrieved for substructure search and similarity search.
This example will show you how to find the similar, sub or super molecular formula. It mainly consists of two notebooks, I think everyone can learn the basic operations of Molecular Search System through the getting started notebook. And the deep dive notebook will show you how to deploy the service.
In this notebook you will get the prerequisites, how to complete a simple molecular search system and visualize the results.
In this notebook you will learn how to improve system stability, and finally show you how to start the FastAPI service.