Kaixian Chen

TL;DR: This study provides a practicable scoring function of halogen bonding for high throughput virtual screening, but also serves as a benchmark for evaluating the performance of current scoring functions on characterizing halogen Bonding.

TL;DR: These new methods utilizing chiral nickel(ii) complexes for the asymmetric Mannich reaction to synthesize enantiopure α,β-diamino acids, the enantioselective tandem conjugate addition-elimination reaction to prepare glutamic acid derivatives, the Suzuki coupling reaction to yield β(2)-amino acid derivatives are applied.

TL;DR: A 3D model of Platelet‐activating factor receptor was constructed by a hierarchical approach integrating homology modeling, molecular docking and molecular dynamics simulations, revealing that binding of PAF to PAFR triggers the straightening process of the kinked helix VI, leading to its activated state.

TL;DR: Light is cast on binding mechanism between EGFR and its inhibitors, which provides new hints for de novo design of new EGFR inhibitors with observable structural diversity and demonstrates that it is possible to include different kinds of inhibitors with measurable structural diversity into one 3D-QSAR study.

TL;DR: An AlphaScreen HTS system for the discovery of SMARCA2-BRD inhibitors was developed and the physicochemical conditions including pH, salt concentrations and detergent levels were optimized and DCSM06-05 may be used as a starting point for further medicinal chemistry optimization and could function as a chemical tool for SMAR CA2-related functional studies.