“The best cheminformatics models are not those that predict perfectly, but those that guide meaningful decisions.”
– inspired by Jürgen Bajorath
Our Repositories
Predictive Models
AI Models for BACE1 inhibitor prediction integrating ensemble docking score
Developer: Ky Vo-Song Nguyen | Supervisor: Tan Thanh Mai
Publication: To be published
Ensemble machine learning models for OX1R antagonist prediction
Developer: Minh Nhat Le | Supervisor: Tan Thanh Mai
Publication: To be published
Virtual Screening Models
Virtual screening models for identifying allosteric inhibitors of ATP-citrate lyase
Developer: Nghia Trong-Vo Lai | Supervisor: Tan Thanh Mai
Publication: Tan Thanh Mai, Nghia Vo-Trong Lai et al (2026). Molecular Diversity.
Molecular docking model system targeting key proteins of Dengue Virus 2 (DENV-2)
Developer: My Ngoc Nguyen | Supervisor: Tan Thanh Mai
Publication: To be published
Virtual screening models for identifying GLP1-R agonist
Developer: Nhu Huynh-Tam Mai | Supervisor: Tan Thanh Mai
Publication: To be published
Virtual screening models for identifying small-molecule inhibitors against Interleukin-17A
Developer: Nhi Thi-Hanh Nguyen | Supervisor: Tan Thanh Mai
Publication: To be published
Virtual screening models for identifying PD-L1 inhibitors
Developer: Nghi Van-Tuong Nghi | Supervisor: Tan Thanh Mai
Publication: To be published
Molecular docking model system targeting key proteins involved in Type II Diabetes
Developer: Khanh Nguyen, Linh Chau, Minh Nguyen, Tam Tran, and Thu Dao | Supervisor: Tan Thanh Mai, Ky Vo-Song Nguyen
Publication: To be published
Useful Scripts & Tools
Updating…
Tan Thanh Mai 