|Reactive functional group|
Filtering by reactive functional group is the one of the important steps for the drug discovery. A compound with a reactive functional group is reactive in human body, and it has possibility to cause toxicity. Additionally, a compound with a reactive functional group leads to reaction during a process of an in vitro experiment, such as a case of HTS. This may results some serious error of activity for drug.
These compounds can be filtered off or removed, at the beginning of drug discovery. This filtering reduces probability of causing toxicity or error. PreADMET can find compounds with electrophilic functional group which tends to make a covalent bond with protein, causing false positive. And PreADMET also finds compounds with 3 prohibited functional groups that are extremely unusual in drug discovery. The number of both kinds of functional groups are 23 in total.
[ (1) Rishton,G.M. DDT. 1997, 2, 382. (2) Walters,W.P. et al. Adv. Drug Deliv. Rev. 2002, 54, 255. ]