First Human Trials Begin for AI-Designed Drug

First Human Trials Begin for AI-Designed Drug

Story by The Daily Upside • Monday

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Forget college essays. Artificial intelligence has much bigger fish to fry.

Biotech firm Insilico Medicine said Monday that it entered an "AI-discovered-and-designed" drug into Phase 2 clinical trials involving human subjects, a first for the industry. The robots: they may not be so bad after all.

(Artificially) Intelligent Design

AI optimists have long pointed to advances in drug development as a reason for bullishness, and it's easy to understand why: The sheer data-crunching and protein-identifying prowess of such systems could potentially cut development time in half, and development prices by even more, proponents often claim. In plain English: AI can complete complex math problems far faster than human scientists ever could. Thus, AI and ML tools could help develop 50 new drugs worth potentially $50 billion over the next decade, according to a Morgan Stanley report.  ... ' 

Immersive Drug Design with VR

In the much earlier days of VR we did something similar.  Key is what insight you get from the VR and how do you put it to real value in a design effort?   What is the value of the immersion?   Like what I see, but not very much detail. 

VR Puts Drug Researchers Inside Molecules

The Wall Street Journal, Sara Castellanos, September 7, 2021

Drug-discovery researchers are using virtual reality (VR) to examine the structures of molecules in order to determine how fluctuations in the distance, configuration, and chemical properties of such structures could clarify a drug's functions. Scientists can probe virtual environments filled with color-coded drug molecules and proteins, manipulating them with hand controllers to more easily identify promising molecules faster. Startup Nanome, which developed three-dimensional modeling software for this purpose, also is developing an artificial intelligence assistant that can guide users through the VR experience.

Towards Robotic Chemistry

Better, faster, cheaper are the claims being made, with links to previous IBM work in the space.  Worked with a company analysis lab, and know the time and complexity involved.   This will replace experienced personnel.

Robotics, AI, and Cloud Computing Combine to Supercharge Chemical and Drug Synthesis
IBM looks to revolutionize industrial chemistry and in the process may have cut the discovery time for Covid-19 treatments in half  By Dexter Johnson  in  IEEE Spectrum

IBM must be brimming with confidence about its new automated system for performing chemical synthesis because Big Blue just had twenty or so journalists demo the complex technology live in a virtual room.

IBM even had one of the journalists choose the molecule for the demo: a molecule in a potential Covid-19 treatment. And then we watched as the system synthesized and tested the molecule and provided its analysis in a PDF document that we all saw in the other journalist’s computer. It all worked; again, that’s confidence.

The complex system is based upon technology IBM started developing three years ago that uses artificial intelligence (AI) to predict chemical reactions. In August 2018, IBM made this service available via the Cloud and dubbed it RXN for Chemistry.   ... " 

Drug Design with Machine Learning

More on drug design and machine learning.  New methods being tested at MIT.


MIT researchers automate drug design with machine learning
Their model can generate molecules that could be used for therapeutics.
Mallory Locklear, @mallorylocklear in Engadget

Developing and improving medications is typically a long and very involved process. Chemists build and tweak molecules, sometimes aiming to create a new treatment for a specific disease or symptom, other times working to improve a drug that already exists. But it takes a lot of time and a lot of expert knowledge, and attempts often end with a drug that doesn't work as hoped. But researchers at MIT are using machine learning to automate this process. "The motivation behind this was to replace the inefficient human modification process of designing molecules with automated iteration and assure the validity of the molecules we generate," Wengong Jin, a PhD student in MIT's Computer Science and Artificial Intelligence Laboratory, said in a statement. ... " ... ' 

Electronic Health Data And Drugs

Fascinating thought.  Like the leveraging of 'public' data like the Wikipedia too.  Taking a look.

Mining electronic health records and the web for drug repurposing

Kira Radinsky describes a system that mines medical records and Wikipedia to reduce spurious correlations and provide guidance about drug repurposing.     By Kira Radinsky in O'Reilly

This is a keynote highlight from the Strata Data Conference in Singapore 2017. Watch the full version of this keynote on Safari. .... 

You can also see other highlights from the event. .... " 

Pharma and the Sharing of Data in Drug Discovery

Not quite what I call crowdsourcing, but rather a  means to make it easier to share and fund expensive research efforts.  Ultimately the very expensive genomic research efforts have to be funded too.   Good to see this direction being explored.

Big Pharma Buys into Crowdsourcing for Drug Discovery
By Menaka Wilhelm  in Wired

" .... Part of the problem is simply that drug design is hard. But many researchers point to the systems of paywalls and patents that lock up data, slowing the flow of information. So a nonprofit called the Structural Genomics Consortium is countering with a strategy of extreme openness. They’re partnering with nine pharmaceutical companies and labs at six universities, including Oxford, the University of Toronto, and UNC Chapel Hill. They’re pledging to share everything with each other—drug wish lists, results in open access journals, and experimental samples—hoping to speed up the long, expensive drug design process for tough diseases like Huntington’s. .... "

Computers Making Better Drugs

From the CACM, good overview on computer drug design. Another example of intelligence via directed simulation. The power of abduction. ' ... Due to the time and costs involved, advanced computing is crucial to drug discovery efforts. By simulating the binding of virtual proteins and ligands, chemists can screen vast pools of possible compounds faster than would ever be possible in the laboratory ... '