Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling.

ABSTRACT: Nuclear receptors (NR) are a class of proteins that are responsible for sensing steroid and thyroid hormones and certain other molecules. In that case, NR have the ability to regulate the expression of specific genes and associated with various diseases, which make it essential drug targets. Approaches which can predict the inhibition ability of compounds for different NR target should be particularly helpful for drug development. In this study, proteochemometric modelling was introduced to analysis the bioactivity between chemical compounds and NR targets. Results illustrated the ability of our PCM model for high-throughput NR-inhibitor screening after evaluated on both internal (AUC > 0.870) and external (AUC > 0.746) validation set. Moreover, in-silico predicted bioactive compounds were

SUBMITTER: Qiu T 

PROVIDER: S-EPMC5897275 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature