AI-Powered Drug Discovery
Accelerate Small Molecule Discovery with AI
An integrated AI toolkit designed for medicinal chemists and R&D teams. From virtual screening to synthesis planning, leverage cutting-edge AI models to streamline your drug discovery workflow.
AI Toolset
Select the tools you need for your workflow
Molecular Editor
分子编辑器
Draw, edit or import molecular structures
Virtual Screening
虚拟筛选
AI-powered compound screening against targets
Reaction Prediction
反应预测
Predict reaction products and pathways
De Novo Design
从头设计
Generate novel molecules from scratch
ADMET Predictor
ADMET预测
Predict absorption, distribution, metabolism
Synthesis Planner
合成路线规划
AI-powered synthesis route planning
Solubility Predictor
溶解度预测
Predict molecular solubility
Toxicity Checker
毒性预测
Assess toxicity and safety risks
Chemical Datasets
化学数据库
Access compound libraries and data
Project Analytics
项目分析
Multi-dimensional project insights
Example Workflow: JAK2 Kinase Inhibitor Discovery
- 1.Input JAK2 or known inhibitor SMILES as reference in search
- 2.Enable Chemical Datasets to access kinase-focused compound libraries
- 3.Run Virtual Screening against JAK2 structure to find top 1000 active molecules
- 4.Filter with ADMET Predictor and Solubility Predictor to get top 50 drug-like candidates
- 5.Use De Novo Design to generate optimized novel molecules
- 6.Evaluate synthesis feasibility with Synthesis Planner and Reaction Prediction
- 7.Generate comprehensive report with Project Analytics to guide synthesis priorities