Modeling MEK4 Kinase Inhibitors through Perturbed Electrostatic Potential Charges.

ABSTRACT: MEK4, mitogen-activated protein kinase kinase 4, is overexpressed and induces metastasis in advanced prostate cancer lesions. However, the value of MEK4 as an oncology target has not been pharmacologically validated because selective chemical probes targeting MEK4 have not been developed. With advances in both computer and biological high-throughput screening, selective chemical entities can be discovered. Structure-based quantitative structure-activity relationship (QSAR) modeling often fails to generate accurate models due to poor alignment of training sets containing highly diverse compounds. Here we describe a highly predictive, nonalignment based robust QSAR model based on a data set of strikingly diverse MEK4 inhibitors. We computed the electrostatic potential (ESP) charges using a d

SUBMITTER: Mishra RK 

PROVIDER: S-EPMC6817392 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature