Sanitize It Yourself
Finding a needle in a haystock—let's start exploring the world of chemical space to find out promising molecules out of a pile of crazy molecules generated by computers.
54827 molecules are registered in 46 projects!
Usage
Create Project
After you logged in, you can create a new project. Enter a list of SMILES and press "Submit". Be sure not to include any secret data.
![](/static/app/new_project.jpg)
Evaluate Molecules
You can evaluate molecules by pushing Like (👍) and Dislike (👎) button. You can filter molecules using filters (Rule of Five, PAINS, and MCF). You can export the evaluated molecules with export button.
![](/static/app/evaluate.jpg)
Substructure Search
You can search molecules using SMARTS.
![](/static/app/substructure_search.jpg)
Nearest Neighbor Search
You can search similar molecules based on MACCS keys from molecule menu.
![](/static/app/nn_search.jpg)
Molecule Info
In the molecule info page, you can also share your molecules with Tweet button. You can also run retrosynthesis with @retrosynthchan!
![](/static/app/molecule_info.jpg)