Work done with Víctor Sabanza, Zlatko Joncěv, Jeremy Luterbacher, @pschwllr.bsky.social

Thank you to NSERC and NCCR Catalysis for the support!

(4/4)

In the pre-print, check out how 𝘨𝘦𝘯𝘦𝘳𝘢𝘵𝘪𝘷𝘦 design can loosely mimic virtual screening of ultra-large make-on-demand libraries - docking only 15,000 molecules identified promising candidates in a 142 billion space (amounting to 0.00001%)!

(3/4)

Reaction constraints can be “mix-and-matched” - all molecules have a synthesis route and allowing to:

1. Enforce the presence of 𝘴𝘱𝘦𝘤𝘪𝘧𝘪𝘤 reactions

2. Enforce 𝘰𝘯𝘭𝘺 specific reactions are used

3. Avoid specific reactions

4. Minimize synthesis route length

(2/4)

(2) Synthesizability heuristics can be a noisy proxy for synthesizability but have out-of-distribution limitations

(3) This approach *generalizes* across molecule classes (drug and materials design)

Thanks to my PI @pschwllr.bsky.social!

(2/2)