A deep learning system that predicts Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties from molecular structures. The system combines Graph Neural Networks with a RAG…

DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models

A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature

[🏆AAAI2025] Official Repo for ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area.

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on…

Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure