in-silico generation of molecules using fragments
- standardize input dataset using standardizer (pip package chemo-standardizer)
- fragment standardized dataset; choose one fragmentation scheme from the litterature (rdkit has both BRICS and RECAP)
- assemble fragments until enough molecules have been generated
- compute distribution of properties over the generated molecules
- Lewell, X. Q., Judd, D. B., Watson, S. P., & Hann, M. M. (1998). Recap retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. Journal of chemical information and computer sciences, 38(3), 511-522.
- Degen, J., Wegscheid‐Gerlach, C., Zaliani, A., & Rarey, M. (2008). On the Art of Compiling and Using'Drug‐Like'Chemical Fragment Spaces. ChemMedChem: Chemistry Enabling Drug Discovery, 3(10), 1503-1507.