Molecular docking supplements an in vitro determination of the leading CYP isoform for arylpiperazine derivatives.

CONCLUSION: Both molecular docking and XenoSite P450 metabolism prediction provide data that stands in agreement with in vitro studies, granting a more detailed spectrum on predicting CYP3A4 metabolism, and presenting molecular docking as a promising tool to cut costs and increase effectiveness in early drug development stages.
PMID: 31284855 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - July 4, 2019 Category: Chemistry Authors: Ulenberg S, Bączek T, Zielińska J, Belka M, Król M, Herold F Tags: Comb Chem High Throughput Screen Source Type: research