Synspace
SynSpace is the first versatile design platform that harnesses the power of rule-based AI for forward reaction-based design. The powerful solutions accessible via the user-friendly GUI or the API enabling can be used by chemists or computational chemists, experts or nonexperts alike for library design or various lead optimization ideation tasks such as generative de novo design, scaffold hopping, side-chain optimization or retrosynthesis. All designed molecules come with synthetic routes provided by the rule-based AI engine and products are cross-checked against the embedded commercial and Surechembl databases. SynSpace accelerates lead discovery by comprehensively exploring relevant chemical space and offering practical and actionable solutions to lead optimization problems. To date, SynSpace is the only technology that can achieve customizable and thorough de novo generative design in synthetically feasible analoge space.
Two de novo generative design methods include our published Derivatization design technique that has been found to provide significantly higher hit-rates than deep generative AI (https://doi.org/10.1021/acsmedchemlett.0c00540), and to reduce the number of cycles required to reach endpoints (https://chempass.ai/case-study). The technique can very be effectively applied both in exploration and exploitation phases of lead optimization without need for cheminformatic or organic chemistry background. Synthetic routes and reagent IDs are provided for all molecules in the generated chemical space.
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Click on the image to enlarge
1-Click design, a simple scaffold hopping tool using SAR or binding knowledge. No cheminformatics expertise required. All synthetic routes are provided for new scaffolds with synthesis solutions.
Scaffold hopping or lead analog design from on-shelf reagents to speed up cycle time. Diverse query types can be applied to fine-tune the design, and no other cheminformatics expertise is required.
Click on the image to enlarge
Click on the image to enlarge
Side-chain optimization of leads via automated exploration of multistep forward synthesis at the selected part of the molecule starting from accessible intermediates. Diverse query types can be applied to fine-tune the design, and no other cheminformatics expertise is required.
General or focused library design with the most powerful enumerator solution available. In a single design run, complex sequences can be explored (up to 9 synthetic steps and 3 organic reactions per step) by a multistep, multi-reaction enumeration module with separate custom reagent options for each synthetic step. Simple drag-and-drop selection of organic reactions for each step of a multistep synthetic sequence. Diverse query types can be applied to fine-tune the enumeration, and no other cheminformatics expertise is required.
Click on the image to enlarge
Click on the image to enlarge
Retrosynthesis of multiple molecules in a single run.
Evaluate, filter, and select results in a simple table format with synthetic route and property information. Crosscheck designed products for commercial availability or patentability using the embedded full eMolecules catalog and Surechembl, respectively. Cluster, export, transfer results to other databases.
Click on the image to enlarge
Two de novo generative design methods include our published Derivatization design technique that has been found to provide significantly higher hit-rates than deep generative AI (https://doi.org/10.1021/acsmedchemlett.0c00540), and to reduce the number of cycles required to reach endpoints (https://chempass.ai/case-study). The technique can very be effectively applied both in exploration and exploitation phases of lead optimization without need for cheminformatic or organic chemistry background. Synthetic routes and reagent IDs are provided for all molecules in the generated chemical space.
1-Click design, a simple scaffold hopping tool using SAR or binding knowledge. No cheminformatics expertise required. All synthetic routes are provided for new scaffolds with synthesis solutions.
Scaffold hopping or lead analog design from on-shelf reagents to speed up cycle time. Diverse query types can be applied to fine-tune the design, and no other cheminformatics expertise is required.
Side-chain optimization of leads via automated exploration of multistep forward synthesis at the selected part of the molecule starting from accessible intermediates. Diverse query types can be applied to fine-tune the design, and no other cheminformatics expertise is required.
General or focused library design with the most powerful enumerator solution available. In a single design run, complex sequences can be explored up to 3x3x3 organic reactions by a multistep, multi-reaction enumeration module with separate custom reagent options for each synthetic step. Simple drag-and-drop selection of organic reactions for each step of a multistep synthetic sequence. Diverse query types can be applied to fine-tune the enumeration, and no other cheminformatics expertise is required.
Retrosynthesis of multiple molecules in a single run.
Evaluate, filter, and select results in a simple table format with synthetic route and property information. Crosscheck designed products for commercial availability or patentability using the embedded full eMolecules catalog and Surechembl, respectively. Cluster, export, transfer results to other databases.