TridentSynth job summary
- Task ID
heptane_pks_bio1_demo- Target SMILES
CCCCCCC- Target structure
-
If this is a PKS-based synthesis, the products panel compares the closest PKS and post-PKS structures to your specified target molecule using a maximum common substructure (MCS) based chemical similarity score (ranging from 0 to 1). Higher similarity scores (near 1.0) indicate closer structural matches. For non-PKS based syntheses, there will be no PKS product displayed since PKSs were not used in designing novel pathways to the specified target molecule. In such cases, the post-PKS product will display either the input target molecule (if pathways were found) or the most chemically similar product to the input target molecule (if pathways were not found).
For a PKS-based synthesis, each “Full pathway design” groups the candidate PKS modules with the downstream post-PKS reactions. For enzymatic post-PKS reactions, we have also provided reaction feasibility scores (ranging from 0 to 1) from our previously published machine learning model. Higher feasibility scores (closer to 1.0) indicate that a suggested enzymatic reaction is more likely. Conversely, lower feasibility scores (closer to 0.0) indicate that a suggested enzymatic reaction is less likely; inspect the reaction thumbnails, rules, and enzyme hyperlinks to understand how the target could be reached.
Use these details to decide whether to pursue a pathway experimentally or computationally: prioritize designs with high similarity plus high feasibility, and verify that enzymatic rules map to enzymes you can access or express.
Synthesis parameters i
| Target SMILES | CCCCCCC |
|---|---|
| Target Name | Heptane_example_PKS_BIO1 |
| Pathway Sequence | pks, bio |
| PKS Termination Step | thiolysis |
| PKS Extenders | mal, mmal |
| PKS Starters | mmal |
| # Bio Steps | 1 |
| # Chem Steps | 1 |
| Job Id | heptane_pks_bio1_demo |
Products
CCCCC[C@H](C)C(=O)O
CCCCCCCPolyketide Synthase (PKS) modules i
Post-PKS pathways i
Products
CCCCCCC(=O)O
O=C1CCCCCC1Polyketide Synthase (PKS) modules i
Post-PKS pathways i
No pathway suggestions.
Products
CCCCC(=O)CC(=O)O
O=C1CCCCC(=O)C1Polyketide Synthase (PKS) modules i
Post-PKS pathways i
No pathway suggestions.