Department of Computer and Information Science,
Faculty of Science and Technology, University of Macau
Shirley Siu is the PI of the Computational Biology and Bioinformatics research lab (CBBio) in the Department of Computer and Information Science. She has 10 years of experience in biomolecular simulation, chemoinformatics, and computational drug design. She has authored/co-authored 40 peer-reviewed journal and 17 conference papers. Her works were cited over 1100 times (google scholar) and her ISI H-index is 12.
Her team has focused on the development of bioinformatics tools for small molecule and peptide drug discovery. They developed the swarm intelligence-based protein-ligand docking methods, PSOVina and GWOVina, that are accurate rigid and flexible-docking algorithms enabling fast virtual screening of tens of thousands compounds per day. Finding biological targets is a key step in the development of new pharmaceutical drugs. Combining the sequence-based features with the structure-based protein-ligand interaction profiles based on PSOVina docking, a novel method, LigTMap, was developed that can achieve an 80% success rate in a diverse test set of approx. 700 compounds in top-10 target predictions. Bacterial drug resistance is an urgent global health problem. Her team uses data mining and deep learning techniques to screen the genomes of fungi and other promising species on a large scale, aiming to discover effective novel antimicrobial and anticancer peptides for medical applications. Currently, the CBBio web services (LigTMap, AxPEP, BESTox, TMDIM, etc.) are serving academic and industrial researchers worldwide and have been accessed over 25,000 times.
In addition, Dr. Siu is interested in simulating biomolecules in order to study their structures, dynamics, and interactions that are critical to the design of drugs. She made substantial contributions in the force field development of lipids and self-assembled monolayers. Her works on the modeling and MD simulation of ShK-like neurotoxic peptides and anticancer peptides AcrAP1 provided insights on their modes of action towards the targets. She has collaborated with experimental groups, both locally and internationally, to identify new small molecule inhibitors for a range of proteins, including Ebola glycoprotein, anti-cancer targets Tumor necrosis factor receptor (TNFR2) and the Human complement component receptor (C5aR).
She is the core member of the Asian Association for Computer-Aided Drug Design (CADD-Asia) society and Macau Computational Pharmacy Society. She has also served as program committee member for many international bioinformatics and biomedical conferences.