Professor Jun Xu, Principal Investigator

The team focuses on drug design and structure biology, applies the principles of chemoinformatics and bioinformatics to the design of targeted drugs and traditional Chinese medicine (TCM) remedies, particularly for anti-virus and anti-metabolic diseases drugs. To this end TCM database including a database of compounds contained in herbs used in TCM prescriptions as well as the disease state treated by these prescriptions. The team has also built a repository of these compounds which now stands at more than 7,200 compounds and is growing at the rate of several hundred compounds/month. The team is excited to collaborate with international recognized teams from UMass (Prof. Arnold T. Hagler), UCSD (Prof. J. Andrew McCammon and Prof. William Gerwick), University of West Australia (Prof. Berry Marshall, Nobel laureate and Prof. Jiake Xu), Royal Melbourne Institute of Technology University (Prof. Jiming Ye), University of Pittsburgh (Prof. Sean Xie), Universität Erlangen-Nürnberg (Prof. Johann Gasteiger), University of Nagasaki, Japan (Prof. Kaio Kitazato), and Accelrys, Inc.. The team provides compounds to collaborators for the biophysical testing of the compounds resulting from the virtual screening studies, and subsequently for the crystallographic studies of confirmed ligands. The team also tests the individual compounds in the preclinical mouse assays.

Major research interests
(1) High performance computer (HPC) algorithms for drug design (Prof. Jun Xu);
(2) Chemomics and drug innovation (Prof. Jun Xu)
(3) Structure Biology (Prof. Xiaopeng Hu)
(4) Computer-aided drug design (CADD) and applications (Prof. Haibin Luo);
(5) Quantum Medicinal Chemistry (A/Prof. Ruibo Wu);
(6) Drug lead identification and optimization based upon natural products and quasi-natural products (Dr. Qiong Gu);
(7) Chemoinformatics and bioinformatics applied in the design of targeted drugs and traditional Chinese medicine (TCM) remedies (Prof. Jun Xu).

Team members
The team consists of three full Professors, one Associate Professor, one Assistant Professor, two Research Assistants and about thirty PhD and MS students. The team members have comprehensive research background in HPC, Medicinal Chemistry, Structure Biology, CADD, Natural Product chemistry, and Quantum Chemistry. The Principal Investigator has more than twenty years pharmaceutical experience.

Facilities
The team has been fully required with HPC power (currently 740 Teraflops/s) for virtual HTS and quantum medicinal chemistry studies and network pharmacology; 122 PC workstations; Discovery Studio; Schrödinger; MOE; Sybyl; Qchem(QM/MM); In-house virtual drug screening programs, WEGA, DLI, ChemStable, SCA; The compound repository center hosts >7,200 natural/quasi-natural products; Oxford X-ray diffraction, GE Akta automated protein purification system, PE Tri-Carb2910 TR liquid scintillation counter, PTI QM4CW fluorescence steady-state system.

Achievements
The team has gained more than fourteen research grants from the state, provincial, and municipal governments since it was established in 2009. The research projects have been funded with more than eleven million from National Science Foundation, Ministry of Science & Technology (863 Program and National Major Drug Innovation Program), Guangzhou National HPC Program, and other programs.
Since 2010, the team has authored or co-authored more than thirty papers in international peer-reviewed journals, such as, Cell, JMC, NPR, JACS, JCIM, and Molecular Diversity.

Technical Services：
(1) TCM remedy target fishing and optimization
(2) Targeted drug lead identification and optimization
(3) Cell-based screening for hypolipidemic agents
(4) Cell-based screening for anti-flu agents
(5) Enzyme-based screening for topoisomerase II, IV inhibitors
(6) Enzyme-based screening for PDE9A, HAR inhibitors