LDDM drug discovery framework gets X-ray-validated hits; Codex demos antimalarial molecule design
mmbronstein · x · 2026-09-22
Researchers introduced LDDM, a generative structure-based drug discovery framework, experimentally validated across 5 targets with novel hits whose structural accuracy was confirmed by X-ray crystallography (preprint available).
A demo by JacobMolBio used Codex with GPT-6 Astra to design small molecules against Plasmodium falciparum's dihydroorotate dehydrogenase, an enzyme essential for pyrimidine synthesis:
- Two routes: de novo generation and extending the known inhibitor DSM265 (binding pocket from PDB 4RX0)
- Generated candidates had no exact matches in PubChem/ChEMBL; the de novo molecule had no hits >85% similar
- Codex also used retrosynthesis tools (AiZynthFinder, Syntheseus, SynPlanner) to search synthetic routes
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