One goal, three industries: retrosynthesis for pharma, agrochemicals and flavours & fragrances

The world of retrosynthesis is rapidly changing, and advances in technology are allowing scientists to design routes to complex molecules faster than ever. SYNTHIA is one of the tools making this possible: it’s a retrosynthesis platform that helps chemists identify practical routes for synthesising target molecules. Unlike other retrosynthesis platforms that function more like statistical predictors, SYNTHIA acts as a digital chemist, using expert-coded reaction knowledge and scalable algorithms to accelerate pathway design. 

In this webinar, experts will present a large-scale evaluation of SYNTHIA’s performance across three major chemical industries: pharmaceuticals, agrochemicals and flavours & fragrances. Using representative datasets spanning drug candidates, crop-protection ingredients and fragrance compounds, the software was challenged to identify synthetic routes starting from a library of 14 million commercially available chemicals.

Drawing on more than 120,000 expert-curated reaction rules, SYNTHIA generated potential pathways for each target molecule. We will explore how successfully the platform performs across different chemical spaces and discuss the factors that influence its ability to find viable synthetic routes.

Attendees will gain insights into the strengths and limitations of synthesis planning tools as well as the characteristics that make compounds easier or more challenging to synthesise. Particular attention will be given to the impact of molecular complexity, including chiral centres and synthetic accessibility, on retrosynthetic performance.

By attending this webinar, you will:

• Hear how SYNTHIA performs on market compounds relevant to three chemical industries: pharmaceuticals, agrochemicals and flavours & fragrances
• Obtain a practical understanding of how success rate depends on physical properties of the small molecules examined
• Understand how retrosynthesis can begin with commercial building blocks and how this option enables shorter routes (1, 2-, 3-step to target)
• Gain a clearer sense of how the number of chiral centers influences success rate and when that effect becomes significant
• Rationalise how a metric like synthetic accessibility score correlates with success rate and how to predict its significance in the design phase