Ligand and Structure-based Target Identification and Activity Prediction for Small Molecular Compounds

Welcome to the LigTMap target and activity prediction for small molecules. This method currently support prediction for 17 target classes including 6000+ protein targets. You can download the code and models, and run predictions offline at your own computer! Please visit our GitHub sites, follow the instructions to install and download the software needed:

LigTMap v1: dataset, models, simple command line runs (released 2021)

LigTMap v2: one command installation, interactive interface (beta version 2026, we are still working on to make it error-free installation!! update soon!)