Research group Structural bioinformatics

About this research group

Our research interests focus on bridging data-driven artificial intelligence (AI) and physics-based 3D modelling to better understand the molecular basis of diseases and to rationalize drug design. We use information obtained from available structures, homology models, and other data-sources in order to, for example, interpret variations, improve experimental design, improve protein-protein docking, etc.

Currently one of our main projects focus on developing AI methods for better cancer vaccine design. Cancer vaccine is making clinical breakthroughs in eliminating tumors. The patient’s immune defenses are unleashed against tumor cells, by their T-cell receptor (TCR) specifically binding to tumor-specific mutations (neoantigens) that are presented by MHC proteins on the surface of the tumor, forming the TCR:peptide:MHC (TCR:pMHC) complex.

Despite the encouraging clinical successes that cancer vaccines have demonstrated in some advanced-stage patients, but translation into a generally applicable therapy has remained problematic. To tackle this challenge, we are working in two directions: 1) using 3D models to improve the accuracy of AI on predicting cancer vaccine candidates, and 2) using AI to improve the 3D modelling of TCR:pMHC complexes, providing 3D interpretation of TCR specificity (i.e., the ability of TCR to selectively recognize and respond to specific pMHC complexes).

We have built a deep learning platform for data mining protein-protein complexes, DeepRank (under review). Currently, DeepRank uses 3D Convolutional network. We are also working on extending it to graph networks. We are also extending DeepRank on interpreting genetic variance.

Other projects in the field of structural bioinformatics

​Other projects in our lab evolve around the use and interpretation of 3D protein structures. We collaborate with many other departments to study the molecular effects of genetic diversity. When necessary, we can build, visualize and interpret homology models as well. Information obtained from these structures and models can be used for, for example, variant analysis, drug docking, and intelligent experimental design.

We welcome talented students to join our endeavor. We offer internships for Chem/MLS/Biol students (both Ma and Ba) either with a clear interest and understanding of protein folding or with an enthusiasm of AI. An internship without programming experience is possible in the field of 3D modelling and mutant analysis. The AI project requires at least a decent basic level of programming skills. Internships, also in collaboration with other departments, are possible in many different fields.