Design And Exploration of New Synthetic Routes
The process of chemical synthesis is a complex and time-consuming one, involving multiple stages of reaction optimization, purification, and characterization. In recent years, however, there has been a significant advancement in the field of chemical synthesis with the development of computer-aided synthesis planning. As your reliable chemistry partner, Alfa Chemistry is committed to building our advanced automated chemical synthesis service platform and revolutionizing your chemical synthesis process through our AI-driven synthetic route design service.
What Is Computer-Aided Synthesis Planning?
Computer-aided synthesis planning (CASP) is a computational approach that uses machine learning algorithms to help chemists design and optimize synthetic routes for target molecules. CASP utilizes vast databases of chemical reactions and reaction conditions to identify the best possible synthetic pathways for a given target molecule. It can generate multiple routes, considering factors such as yield, cost, safety, and environmental impact.
Our Synthetic Route Design Services
At Alfa Chemistry, we use the power of computer-aided synthesis planning to help you design and explore new synthetic routes, and select the best route according to specific criteria among the generated routes. Alfa Chemistry's high-quality services are designed to significantly reduce the time, cost and effort required to iterate trial-and-error synthetic methods.
- Rule/template-based approaches
The creation of rules can occur in two ways: through automated extraction from literature or by manual coding. Rule encoding encompasses the chemical changes that are chosen based on heuristics or a model that has been taught to identify the context in which a particular rule is suitable. Methods based on modeling apply a statistical approach to understand the fundamentals of chemical reactions. These rules are then utilized to generate synthetic pathways in a tree format that includes the specific pathways selected by the scoring function.
Combining various machine learning methods, Alfa Chemistry provides template-based computer-aided retrosynthetic route planning services for customers.
Schematic of rule-based approaches to CASP [1]
- Template free approaches
In this approach, dealing with chemistry as a language has been explored as a means of understanding chemical space and codifying reaction transformations. The method learns the grammar of reactants or products depending on the task to be solved, e.g., from reaction SMILES. The problem is defined as a translation task, converting reactants to products and vice versa.
At Alfa Chemistry, our chemists can predict and discover new reaction pathways through graph neural networks or reaction neural networks. Learn about our typical template-free automated retrosynthetic route planning workflow.
Our Advantages for Synthetic Route Design
Improved Efficiency
Our CASP tools use advanced algorithms to identify the most efficient and cost-effective synthetic routes. We aimed at eliminating the need for manual and time-consuming synthesis planning.
Enhanced Quality
With CASP tools, we can design more accurate and precise synthetic routes. We use chemical data from multiple sources to predict and validate reaction pathways, thereby minimizing unforeseen side reactions during the synthesis process.
Our synthetic route design services remarkably reduce the cost, promote further experiments, and accelerate the process of drug design for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!
Reference
- Amol Thakkar, et al. React. Chem. Eng., 2021, 6, 27-51.