admet-prediction

What problem does it solve?

Predict comprehensive ADMET properties for drug candidate molecules using GraphMVP ensemble models to accelerate early-stage drug discovery.

Core Features & Use Cases

• Load a molecule from SMILES and build an ensemble of ADMET predictors.
• Predict BBB penetration, SIDER side effects, Caco-2 permeability, half-life, and LD50.
• Use case: rapidly screen candidates for safety and pharmacokinetic risk before synthesis.

Quick Start

Input a molecule's SMILES string and run the GraphMVP ADMET ensemble to obtain BBB penetration, SIDER probabilities, Caco-2 permeability, half-life, and LD50 estimates.