High drug-likeness: Mozziconacci filter
Mozziconacci developed a filter for drug-likeness by analyzing 15 commercially or freely available chemical libraries. The drug-likeness of these compounds was then investigated using common chemical features such as the Rule-of-5, the flexibility, the atom types and the functional groups. Based on this information, successive filters were designed to extract a drug-like subset of compounds. The following drug-likeness constraints are applied to ilib diverse's Mozziconacci filter:
- RB: max. 15
- Rings: max. 6
- Oxygens: min. 1
- Nitrogens: min. 1
- Halogens: max. 7
Mozziconacci, J. C.; Arnoult, E.; Baurin, N.; Marot C.; Morin-Allory L.
Preparation of a Molecular Database from a Set of 2 Million Compounds for Virtual
Screening Applications: Gathering, Structural Analysis and Filtering.
Institut de Chimie Organique et Analytique, Universite d'Orleans