What this tool does
Strip-it is a program that extracts predefined scaffolds from organic small molecules.
The program comes with a number of predefined molecular scaffolds for extraction. These scaffolds include, amongst others
- molecular frameworks as originally described by Bemis and Murcko
- molecular frameworks and the reduced molecular frameworks as described by Ansgar Schuffenhauer and coworkers
- scaffold topologies as described by Sara Pollock and coworkers
Input
Output
| NAME | MOLECULE | RINGS_WITH_LINKERS_1 | RINGS_WITH_LINKERS_2 | MURCKO_1 | ... |
|---|---|---|---|---|---|
| Diclofenac | OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | c1ccc(cc1)Nc1ccccc1 | c1ccc(cc1)Nc1ccccc1 | C1CCC(CC1)CC1CCCCC1 | ... |
| Bupivacaine | CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C | C1CCC(NC1)CNc1ccccc1 | O=C(C1CCCCN1)Nc1ccccc1 | C1CCC(CC1)CCC1CCCCC1 | ... |
| ... | ... | ... | ... | ... | ... |
Cite
Silicos-it - strip-it