Structure-Based QSAR Modeling of RET Kinase Inhibitors from 49 Different 5,6-Fused Bicyclic Heteroaromatic Cores to Patent-Driven Validation.

ABSTRACT: RET receptor tyrosine kinase is crucial for nerve and tissue development but can be an important oncogenic driver. This study focuses on exploring the design principles of potent RET inhibitors through molecular docking and 3D-QSAR modeling of 5,6-fused bicyclic heteroaromatic derivatives. First of all, RET inhibitors of 49 different bicyclic substructures were collected from five different data sources and selected through molecular docking simulations. QSAR models were built from the 3399 conformers of 952 RET inhibitors using the partial least-squares method and statistically evaluated. The optimal QSAR model exhibited high predictive performance, with R ² (of training data) and Q ² (of test data) values of 0.801 and 0.794, respectively, effectively p

SUBMITTER: Jin S 

PROVIDER: S-EPMC11656239 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature