Principal AIDD 💊🤖Scientist at @InSilicoMeds 🧬, Retrosynthesis🧪CADD expertise TL // neo-hegelian, e/acc // All posts reflect my personal views only

Abu Dhabi, UAE
Joined April 2018
Bogdan A. Zagribelnyy, PhD retweeted
1.5 years ago, we bet the company on benchmarking and evaluating all things AI for science. Today, we’re #1 in many areas. One of them is AI for longevity. Just ask your favorite LLM. Here’s what GPT Astra says about our Cell cover paper 👇 Link in the comments
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Bogdan A. Zagribelnyy, PhD retweeted
The LLM race is getting interesting in a different way: not just smarter models, but better tools. GPT-6 Astra keeps surprising me with what one prompt can produce. Here's @InSilicoMeds' ChemCensor assessing reactions against real synthetic precedents. @OpenAI @joyjiao12
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Bogdan A. Zagribelnyy, PhD retweeted
🧬 At @InSilicoMeds, we give frontier AI models a protein and ask one deceptively simple question. Actually, thousands. Which parts can change, and which absolutely can't? Some amino acids are tolerable for mutation. Others are so important that changing just one can break the protein. Our Structural Biology benchmark measures how well AI can tell the difference using only the protein's structure and sequence context. 🏆 Grok led this run at predicting which changes proteins can tolerate, well done @grok 🛡️ Opus was close behind and stood out at identifying the amino acids most critical to protein function, strong result @AnthropicAI Plenty of room for the leaderboard to change with the right structural and evolutionary training data. You know where to find it. 😉
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Bogdan A. Zagribelnyy, PhD retweeted
The genAI template for virtual screening: generate → screen → enumerate → validate at scale e.g. @InSilicoMeds's LEGION searches NLRP3 target space: 34k pharmacophore scaffolds ➜ 110M candidates in days, not years. 🚀~60% of a 375k sample survive full 3D SBDD vs 8-26% for combinatorics
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Bogdan A. Zagribelnyy, PhD retweeted
In a new microperspective in @ACSPublications Medicinal Chemistry Letters, researchers from Insilico analyze various AI/ML generative chemistry approaches to produce novel and synthetically feasible molecular structures and provide recommendations. lnkd.in/eVrHt-xi
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A #Spotlight from Hongming Chen and Ola Engkvist (@AstraZeneca) that highlights a recent @NatureBiotech paper from @biogerontology and @A_Aspuru_Guzik labs: out now in @TrendsinPharma #DeepLearning cell.com/trends/pharmacologi…
Bogdan A. Zagribelnyy, PhD retweeted
There's been a lot of buzz about #AI for drug discovery. But I think this is the best case yet: All in 46 days! nature.com/articles/s41587-0… @InSilicoMeds @uoft @VectorInst @biogerontology @A_Aspuru_Guzik and colleagues @NatureBiotech #DeepLearning
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