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Forward Synthesis
In the competitive field of drug discovery, generating a comprehensive and viable molecular library is crucial.
Chemical.AI's forward synthesis function creates large libraries of molecules with their synthesizability in mind.
What is Forward Synthesis
Forward synthesis is a powerful feature designed to aid chemists in generating virtual molecular libraries before synthesizability screening. This function operates in two primary dimensions: the skeleton and the synthetic route.
By focusing on these dimensions, our forward synthesis function ensures that the generated molecules are not only novel but also synthesizable.
How Does Our Tool Work?
Core Structure Analysis
● When you specify the structure of a core molecule, our system analyzes all potential reaction sites on that core structure.
● This analysis enables the exploration of all possible reactions without altering the core structure, leading to exhaustive virtual molecular growth.
Skeletal Stability
● Unlike other methods, our approach maintains the integrity of the core structure throughout the synthesis process.
● This ensures that the horizontal structures remain unchanged and all generated molecules are synthesizable.
Selective Growth
● Our forward synthesis function takes into account various factors such as reactivity, instability, genetic toxicity, and carcinogenicity.
● By considering these factors, we ensure selective growth, protecting certain functional groups and crown groups to optimize the safety and efficacy of the generated compounds.
Key Features and Benefits
Our system evaluates all potential reaction sites, providing a thorough analysis that enables the generation of a diverse and robust molecular library.
Comprehensive Reaction Analysis
The core structure of the molecules remains unchanged, ensuring the stability and synthesizability of the generated compounds.
Maintained Core Integrity
By factoring in reactivity, instability, genetic toxicity, and carcinogenicity, our forward synthesis function helps in generating safer and more effective compounds.
Safety and Efficacy Considerations
The forward synthesis process is rapid, allowing chemists to quickly generate and evaluate new molecular structures, accelerating the drug discovery timeline.
Efficiency and Speed
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