Fragment types
- RECAP
- BRICS
- Bemis-Murcko frameworks References:
- MurckoGeneric
- Aromatic Rings
- All Rings
- Linker
- Functional Groups
- Spiro Rings
- Bicyclic Rings
- Fused Rings
RECAP (Retrosynthetic Combinatorial Analysis Procedure)
Method
The following rules are typically used with the RECAP algorithm. The cleavage points on the fragments are labeled with the cleavage rules:
References
Lewell X Q, Judd D B, Watson S P, et al. Recap retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry[J]. Journal of chemical information and computer sciences, 1998, 38(3): 511-522. DOI: 10.1021/ci970429i
Example
The recap fragments of approved kinase inhibitors is listed here
BRICS (breaking of retrosynthetically interesting chemical substructures)
Method
The following fragment types are typically used with the BRICS algorithm:
Example
References:
Degen J, Wegscheid‐Gerlach C, Zaliani A, et al. On the Art of Compiling and Using 'Drug‐Like' Chemical Fragment Spaces[J]. ChemMedChem: Chemistry Enabling Drug Discovery, 2008, 3(10): 1503-1507. DOI: 10.1002/cmdc.200800178
Bemis G W, Murcko M A. The properties of known drugs. 1. Molecular frameworks[J]. Journal of medicinal chemistry, 1996, 39(15): 2887-2893. DOI: 10.1021/jm9602928