I love the idea: in particular, the arbitrary molecule generation. I've been thinking about is using the mechanical structures already provided by DNA to generate antibodies by reading the DNA tape in the same way that human cells assemble proteins. But it would be great to find a more general solution based on chemical computation that doesn't rely on and isn't limited by organic chemistry.
Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
21–30 of 41 posts
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#22Alpha, you had a nice arxiv preprint on spin glasses and ML. The Wales lab strikes again!
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#23When/how will this be exploited by the "designer drugs"/"research chemicals" community to start a drop-shipping psychoactives business?
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#24When/how will this be exploited by the "designer drugs"/"research chemicals" community to start a drop-shipping psychoactives business?
As a company we certainly work hard to ensure our technology is used for approved drug development. We have internal alerts as a company as to the risk of compounds being entered into our system and certainly suppliers and chemical manufacturers have high regulatory oversight. But yes there is always such an unfortunate risk but something we do spend time thinking about.
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#25A few random thoughts I'm curious about (full disclosure: I worked in anti-infectives R&D as a bioinformatician early in my career for a major pharma) 1) One big challenge in synthesis is ensuring compound purity. Even when I was working in pharma, it was often the case that some of the compounds in the screening library could be contaminated with intermediates. This is murder for any kind of anti-infectives research…
4) He has touched on this topic to varying degrees: https://blogs.sciencemag.org/pipeline/archives/2018/01/30/au...
Ah yes, industrializing the Chemistry part of drug discovery is certainly a blue sky dream but a field nonetheless we try to stay updated on -- hardware to do automated synthesis continues to make incremental improvements.
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#26I love the idea: in particular, the arbitrary molecule generation. I've been thinking about is using the mechanical structures already provided by DNA to generate antibodies by reading the DNA tape in the same way that human cells assemble proteins. But it would be great to find a more general solution based on chemical computation that doesn't rely on and isn't limited by organic chemistry.
Yes, certainly an interesting idea. For now our models are trained on large corpora of organic chemistry reactions so our tech has some way to go before extrapolating outside this space.
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#27Alpha, you had a nice arxiv preprint on spin glasses and ML. The Wales lab strikes again!
Thanks! That was a fun project to work on! We’re also doing some work now to map out how the energy landscape changes as a function of network depth, and it appears that the landscapes of DNNs look dissimilar to typical structural glasses.
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#28This is incredibly cool. As someone looking to try out some ideas around applied ML, can I ask what your stack looks like?
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#29When/how will this be exploited by the "designer drugs"/"research chemicals" community to start a drop-shipping psychoactives business?
As a company we certainly work hard to ensure our technology is used for approved drug development. We have internal alerts as a company as to the risk of compounds being entered into our system and certainly suppliers and chemical manufacturers have high regulatory oversight. But yes there is always such an unfortunate risk but something we do spend time thinking about.
Maybe I should have phrased my question differently - your startup being exploited by a large group of people with disposable cash and unmet demands is one of the best possible outcomes.
What is an "approved" drug development? Who gets to decide, when the substances are not restricted or scheduled? This means making them is not illegal. So I fail to see how it is an "unfortunate risk", except a risk of making money- which would be fortunate :)
You are missing opportunities just due to your specific moral stance. Drop-shipping is an excellent way to have new customer acquisition pipelines without having to pay for them.
Re: Launch HN: PostEra (YC W20) Medicinal Chemistry-as-a-Service and Covid Moonshot
#30This is incredibly cool. As someone looking to try out some ideas around applied ML, can I ask what your stack looks like?
Employee here.
React/Django/Postgres on AWS for APIs and websites. Terraform to manage the infrastructure. cortex.dev for serving some ML models, AWS Lambda for serving others. ML models are all PyTorch at the moment, with RDKit doing the chemistry heavy lifting. Data obtained through various means, including some tools from nextmovesoftware.com
There's a bunch more tech involved in supporting the scientists in the COVID moonshot, but that's basically everything ML-related.
Any particular part of the stack you were curious about?