Data-Driven Analysis of Fluorination of Ligands of Aminergic G Protein Coupled Receptors.

ABSTRACT: Currently, G protein-coupled receptors are the targets with the highest number of drugs in many therapeutic areas. Fluorination has become a common strategy in designing highly active biological compounds, as evidenced by the steadily increasing number of newly approved fluorine-containing drugs. Herein, we identified in the ChEMBL database and analysed 1554 target-based FSAR sets (non-fluorinated compounds and their fluorinated analogues) comprising 966 unique non-fluorinated and 2457 unique fluorinated compounds active against 33 different aminergic GPCRs. Although a relatively small number of activity cliffs (defined as a pair of structurally similar compounds showing significant differences of activity -ΔpPot > 1.7) was found in FSAR sets, it is clear that appropriately introduced fluo

SUBMITTER: Pietrus W 

PROVIDER: S-EPMC8615825 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature