Molecules: lookup, scoring and generative design
Look up compounds in PubChem, score drug-likeness with QED and REINVENT-style desirability, and, with your own AI key, generate and rank new analogues.
Built on the logic of PubChemPy (opens in a new tab), REINVENT4 (opens in a new tab), DeepChem (opens in a new tab), TorchDrug (opens in a new tab), GenAIDD (opens in a new tab), GitHub topic: ai-drug-design (opens in a new tab). Research and education only.
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About this tool
What is Molecules lab?
Runs in your browserBYOK AI step
The molecules lab looks up compounds in PubChem, scores drug-likeness with QED and REINVENT-style desirability, and with your own AI key proposes generative design ideas for review.
Key features
- PubChem compound lookup
- QED drug-likeness and REINVENT-style desirability scoring
- BYOK generative design suggestions