Juan Du

TL;DR: The molecular docking combined with Prime/MM–GBSA simulation can not only be used to rapidly and accurately predict the binding‐free energy of novel Chk1 inhibitors but also provide a novel strategy for lead discovery and optimization targeting Chk 1.

TL;DR: Docking studies were performed to explore the binding mode between all of the inhibitors and the KDR and produce the bioactive conformation of each compound in the whole dataset and the information obtained was very helpful to design some novel selective inhibitors of KDR with desired activity.

TL;DR: Three-dimensional quantitative structure-activity relationship models were developed using comparative molecular field analysis and comparative molecular similarity analysis on a series of agonists of thyroid hormone receptor beta (TRbeta), which may lead to safe therapies for non-thyroid disorders while avoiding the cardiac side effects.

TL;DR: A molecular modeling study combining protein‐, ligand‐ and complex‐based computational methods was performed to analyze a new series of β‐N‐biaryl ether sulfonamide hydroxamates as potent inhibitors of gelatinase A (MMP‐2) and gelatinase B (M MP‐9).

TL;DR: Three-dimensional quantitative structure-activity relationship (3D-QSAR) models for a series of thiazolone derivatives as novel inhibitors bound to the allosteric site of hepatitis C virus (HCV) NS5B polymerase were developed based on CoMFA and CoMSIA analyses.