Retrieve disease-relevant targets and a target structure; generate candidates; apply ADMET prediction and docking; refine candidates; propose a retrosynthetic plan.
Computational case 01
Cardiomegaly and congestive heart failure
Can a multi-agent campaign connect target retrieval to a complete small-molecule design and synthesis-planning workflow?
The supplied manuscript reports PPARγ as the user-selected target in the workflow, describes rediscovery of luteolin, and presents a separate computational candidate and retrosynthesis proposal.
Case figure
Follow the computational trail across the campaign.
A computational trail from disease question through target selection, molecular design, evaluation, optimization, and retrosynthesis.
Supplied manuscript case-study figure / Cardiomegaly and congestive heart failure.
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