Medicinal chemistry is an iterative process of designing, synthesizing, and evaluating compounds to optimize potency, selectivity, and developability. SAR data helps identify promising analogues, but the next question matters just as much: How can this molecule be synthesized?
Answering that usually means switching between several applications to explore reaction pathways, weigh the feasibility of synthetic routes, and review the cost and availability of intermediates. These tools work well on their own, but moving between platforms breaks up the medicinal chemistry workflow and slows down decisions.
To address this challenge, we are introducing Retrosynthesis, a new feature in GOSTAR™ Small Molecules that enables researchers to explore AI-assisted synthetic routes directly within the GOSTAR™ platform.
Extending GOSTAR™ beyond SAR exploration
GOSTAR™ Small Molecules has long supported medicinal chemists with expertly curated Structure-Activity Relationship (SAR), pharmacological, pharmacokinetic, physicochemical and patent-derived data to facilitate hit identification and lead optimization.
Retrosynthesis builds on this foundation by letting researchers evaluate potential synthetic routes without leaving GOSTAR™. From identifying a promising compound to figuring out how to make it, the workflow now stays within a single platform.
Key capabilities
The initial release of Retrosynthesis covers early-stage synthesis planning:
- AI-assisted prediction of retrosynthetic routes.
- Interactive exploration of multistep synthetic pathways and intermediates.
- Commercial availability checks for proposed intermediates through PubChem.
- Integrated retrosynthesis workflow within GOSTAR™.
Together, these capabilities provide a practical starting point for evaluating synthetic feasibility during hit identification or lead optimization.
Figure 1. Example retrosynthetic routes generated for Montelukast in GOSTAR™ Small Molecules.
Supporting better compound prioritization
Synthetic feasibility often decides which compound wins out when biological profiles are similar. With potential synthetic routes available alongside curated SAR data, Retrosynthesis lets researchers factor synthetic accessibility into compound selection much earlier in the discovery process.
The feature isn’t meant to replace synthetic chemists or dedicated retrosynthesis software. It’s a decision-support tool that helps researchers explore synthetic strategies before moving to wet-lab-based experimental validation.
The Retrosynthesis module supports medicinal, synthetic, and computational chemists, as well as multidisciplinary drug discovery teams, giving them a common platform for evaluating compounds and synthetic strategies.
Continuing to expand GOSTAR™ small molecules
Retrosynthesis marks another step in GOSTAR™ Small Molecules’ evolution from a comprehensive SAR knowledgebase to an integrated medicinal chemistry platform. With curated SAR intelligence and retrosynthesis in one place, researchers can move from compound evaluation to synthesis planning within a single platform.
Explore the update
Log in to your GOSTAR™ Small Molecules account to explore retrosynthesis alongside GOSTAR’s expertly curated SAR knowledgebase.
