FragAI -Automated Workflow for Generation of Active Molecules

FragAI is an automated workflow for generation of active molecules for therapeutics development using chemoinformatics, bioinformatics and machine learning. Our methodology uses the data flow from SmartSoak and FastForward output. The step of fragment hit expansion and evolution builds on validated fragment hits. The sampled chemical space can be adapted flexibly. Also, FragAI follows the paradigm of putting “structural data first” to identify bioactive compounds leading to shorter computational time and in parallel to higher success rates.