lewis martin
@lewischewis
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Blog: Use RDKitJS to search for similar ligands in the PDB in the browser.
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RT @RowanSci: RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simula…
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We all know about cell potency dropoff due to permeability, efflux, or plasma binding. This adds another angle: diffusion inside the cytoplasm is 10X slower than water, so your effective Kd in the cell is worse! Off-rate remains the same, but fast on-rate requires fast diffusion
New Blog: A protein takes 0.01 s to traverse E. coli's diameter. The same protein takes 4 min to move 1 mm and >6 hours to move 1 cm. The farther a molecule must move, the less likely it will get there. This is partly why cells are very tiny — it makes collisions more likely.
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RT @ProfvLilienfeld: Unlock the mystery of entropy with my latest #StatisticalMechanics lecture now on YouTube! 🌪️📷 We delve into how entro…
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RT @CorinWagen: New preprint! With @JosephJGair1 + the Gair lab @MSUChem, we built a set of strained conformers for benchmarking DFT functi…
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@exolabs @GoogleDeepMind @exolabs are these connected to the same wifi network, or do you somehow create a direct wired network between them? Does using wifi introduce much latency? TY!
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then that it seems to match sota RBFE tools at <100X the compute is the cherry on top
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@TimothyDuignan question re: the K+ channel example. How does one verify the NNP sim is a correct novel prediction, or a quirk outside of the applicablty domain? Additive MD has approximations that lead to spurious results too, but theyre physics based and they’re often explainable and fixable
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RT @charles_irl: Now upgraded to a fully-fledged @modal_labs example! Fold proteins at scale, without getting a second PhD in Kubernetes.…
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RT @BiologyAIDaily: Predicting multiple conformations of ligand binding sites in proteins suggests that AlphaFold2 may remember too much @P…
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attn GPU-poor: here's how to run Chai-1 on a Modal instance
Chai-1 has always been available for commercial use via our server. Today, we're also making Chai-1(r) code and weights available under an Apache 2.0 license, which permits broad commercial use.
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