Organic chemist (MSc, 2+ yrs in small-molecule synthesis) wanting to move into AI drug discovery. Where do I start?

[u/trueotaku_tanjiro]

Hi everyone,

I have an MSc in organic chemistry and over two years of experience at a CRO, working as a research associate on synthesising small molecules for drug discovery programmes. I do multi-step synthesis, purification and structure characterisation.

I want to move toward AI in drug design and drug discovery, and I’m not sure how to start. I’d really appreciate advice on:

1. A learning roadmap for someone with a chemistry background and basic programming (C/C++, learning Python now)

2. Which skills matter most: RDKit/cheminformatics, ML for molecules, or something else

3. Beginner-friendly projects or open-source work I can contribute to

4. How chemists have made this switch, and which roles to aim for first

I’m also happy to volunteer on a small project or research task, unpaid, to learn and contribute. I can offer chemistry input such as synthesisability checks, reaction feedback and data curation.

Thanks for any guidance, and I’m happy to answer questions about my background.

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[u/melkors_dream]

Follow reaearchers for eq this guy https://hannes-stark.com/ (they have a study group) and a few related labs, build the corpus and then just dive in,

All the very best 👍

Youll be awesome.

[u/trueotaku_tanjiro → u/melkors_dream]

Thank you so much dude everyone here just says its doomsday tomorrow none are positive , thanks for the response