Molecular interactions are at the basis of all biological processes. Our research interest is to develop and apply computational techniques to study the structure, function, dynamic, and evolution of molecular interactions on multiple scales, from atomic details to biological networks. The primary goal is to bridge the basic sciences with clinical research through developing and using tools derived from computer science, chemistry, and physics, integrating and analyzing a myriad of omic data, and collaborating with various computational, experimental, and clinical laboratories.

Our immediate aims include i) developing a chemical systems biology-based protein-ligand interaction network analysis framework to model the drug perturbation of biological systems, and bridging structure-based drug design and systems biology to realize systems medicine; ii) genome-scale metabolic modeling of cancer cell to facilitate multi-omic data integration, to reveal oncogenic mutations and functional modules, and to discover biomarkers and new druggable targets for cancer treatments; iii) applying integrated computational techniques to polypharmacology, drug repurposing, and the prediction of drug side effects.

In these directions, a brief summary of our on-going projects is described here. Our previous works are highlighted in the press releases and in our publications.