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Chemical biology is a multi-discipline field studying how chemicals affect and regulate the processes in biological systems. Computational approaches may play their roles in this game just as other experimental approaches. The Computational Chemical Biology Group (CCBG) at the Shanghai Institute of Organic Chemistry (SIOC) is currently led by Prof. Renxiao Wang. The on-going research in this group is generally about understanding chemical and biological events through molecular modeling and experimental approaches. We currently focus on the following areas:

  • Understanding the functions of biological molecules or the mechanisms of chemical biological events at the molecular level through molecular modeling.
  • Discover and develop small organic molecules which effectively regulate certain critical pathways/events in living cells.
  • Develop computational methods for predicting the binding affinities between small organic molecules and proteins and nucleic acids; compile databases of binding data and three-dimensional structures of protein-ligand complexes.
  • Develop integrated toolkits for computer-aided drug design, covering virtual screening, de novo design, and lead optimization.
  • Develop computational methods for predicting some basic physico-chemical properties of organic molecules, including solvation energy, partition coefficient, solubility and etc.











Biological Properties
Physical Properties (including SAR/QSAR databases)
Theoretical Properties







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