Laboratory of Molecular Modeling and Design

Research group

Computational methods for biology and drug discovery

The group integrates computational biology, bioinformatics, artificial intelligence for drug design, computational toxicology, network pharmacology, and molecular modeling. ToxiCompass extends this work with a curated two-stage task for short-peptide screening and bounded target/effect-family ranking.

The laboratory is affiliated with the Shanghai Key Laboratory of New Drug Design. The ToxiCompass authors are also affiliated with the Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism.

LMMD Group School of Pharmacy ECUST