Water Pharmacophore

Determination of hydration point by water MD

Establishment of pharmacophore models from hydration points

Prediction of structure of binding compounds

Can be readily applied to AI-based drug design

QM/MM Docking

Conventional docking relies on molecular mechanics and thus miss the QM phenomena description

QM calculations for better accuracy on protein-ligand binding prediction

MIND-Generator

Design new chemical structure with desirable features via generative deep learning model

MIND-hERG

Chemical toxicity prediction models analyze chemical patterns to check the cardiotoxicity