Our ongoing research is at the interface of biology, chemistry and informatics with a particular focus on investigating the origin of protein bioactivity. Deciphering the underlying bioactivity of proteins of interests is the necessary first step towards understanding how to modulate them. To address this, we make use of computational approaches (e.g. QSAR, Proteochemometric modeling, Computational Chemistry, Molecular Modeling, Molecular Dynamics, Molecular docking, etc.) which have been instrumental in helping us to understand the underlying mechanism of action of target proteins of interest and the screening for promising compounds to modulate their bioactivity.

Aside from this, our research group also develops bioinformatics and cheminformatics tools and softwares to transform big data in the life sciences into actionable insights and knowledge.

Target proteins that we are interested in includes: acetylcholinesterase, aromatase, green fluorescent protein, hemoglobin and flaviviral non-structural proteins.

Hemoglobin Project

Exploring the Structure-Function Relationship of Hemoglobins for Therapeutic Applications

Aromatase Project

Development of Cheminformatics System for Virtual Screening and Structure-Activity Relationship Study of Aromatase Inhibitors for the Treatment of Breast Cancer