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- Zhong, Hai-Jing, et al. Show all 7 Authors
- Methods 2015 v.71 pp. 21-25
- databases; enzyme activity; humans; ligands; non-specific protein-tyrosine kinase; protein phosphorylation; screening
- ... Emodic acid (1) and 6-chloroemodic acid (2) have been identified from a natural product database as useful scaffolds for the future development of novel JAK2 inhibitors using structure-based high-throughput virtual screening. Low-energy binding conformations of 1 and 2 in the JAK2 PTK domain were generated by virtual ligand docking and were found to overlap considerably with the binding pose of CM ...
- Zhong, Hai-Jing, et al. Show all 6 Authors
- Methods 2012 v.57 no.1 pp. 106-114
- DNA; RNA; algorithms; databases; ligands; molecular models; screening
- ... Recent advances in computational processing power and molecular docking algorithms have facilitated the development of computer-aided methods for the rapid and efficient discovery of G-quadruplex-interacting molecules. In this article, we provide an introductory framework for the methodology of in silico screening for the identification of novel DNA G-quadruplex ligands from chemical libraries. We ...