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Discovering a new drug can take decades, billions of dollars, and untold man hours from some of the smartest people on the planet. Now a startup says it’s taken a significant step towards speeding the process up using AI.
The typical drug discovery process involves carrying out physical tests on enormous libraries of molecules, and even with the help of robotics it’s an arduous process. The idea of sidestepping this by using computers to virtually screen for promising candidates has been around for decades. But progress has been underwhelming, and it’s still not a major part of commercial pipelines.
Recent advances in deep learning, however, have reignited hopes for the field, and major pharma companies have started tying up with AI-powered drug discovery startups. And now Insilico Medicine has used AI to design a molecule that effectively targets a protein involved in fibrosis—the formation of excess fibrous tissue—in mice in just 46 days.
The platform the company has developed combines two of the hottest sub-fields of AI: the generative adversarial networks, or GANs, which power deepfakes, and reinforcement learning, which is at the heart of the most impressive game-playing AI advances of recent years.
In a paper in Nature Biotechnology, the company’s researchers describe how they trained their model on all the molecules already known to target this protein as well as many other active molecules from various datasets. The model was then used to generate 30,000 candidate molecules.
Unlike most previous efforts, they went a step further and selected the most promising molecules for testing in the lab. The 30,000 candidates were whittled down to just 6 using more conventional drug discovery approaches and were then synthesized in the lab. They were put through increasingly stringent tests, but the leading candidate was found to be effective at targeting the desired protein and behaved as one would hope a drug would.
The authors are clear that the results are just a proof-of-concept, which company CEO Alex Zhavoronkov told Wired stemmed from a challenge set by a pharma partner to design a drug as quickly as possible. But they say they were able to carry out the process faster than traditional methods for a fraction of the cost.
There are some caveats. For a start, the protein being targeted is already very well known and multiple effective drugs exist for it. That gave the company a wealth of data to train their model on, something that isn’t the case for many of the diseases where we urgently need new drugs.
The company’s platform also only targets the very initial stages of the drug discovery process. The authors concede in their paper that the molecules would still take considerable optimization in the lab before they’d be true contenders for clinical trials.
“And that is where you will start to begin to commence to spend the vast piles of money that you will eventually go through in trying to get a drug to market,” writes Derek Lowe in his blog In The Pipeline. The part of the discovery process that the platform tackles represents a tiny fraction of the total cost of drug development, he says.
Nonetheless, the research is a definite advance for virtual screening technology and an important marker of the potential of AI for designing new medicines. Zhavoronkov also told Wired that this research was done more than a year ago, and they’ve since adapted the platform to go after harder drug targets with less data.
And with big pharma companies desperate to slash their ballooning development costs and find treatments for a host of intractable diseases, they can use all the help they can get.
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This Is the Computer You’ll Wear on Your Face in 10 Years
Mark Sullivan | Fast Company
“[Snap’s new Spectacles 3] foreshadow a device that many of us may wear as our primary personal computing device in about 10 years. Based on what I’ve learned by talking AR with technologists in companies big and small, here is what such a device might look like and do.”
These Robo-Shorts Are the Precursor to a True Robotic Exoskeleton
Devin Coldewey | TechCrunch
“The whole idea, then, is to leave behind the idea of an exosuit as a big mechanical thing for heavy industry or work, and bring in the idea that one could help an elderly person stand up from a chair, or someone recovering from an accident walk farther without fatigue.”
Artificial Tree Promises to Suck Up as Much Air Pollution as a Small Forest
Luke Dormehl | Digital Trends
“The company has developed an artificial tree that it claims is capable of sucking up the equivalent amount of air pollution as 368 living trees. That’s not only a saving on growing time, but also on the space needed to accommodate them.”
The Anthropocene Is a Joke
Peter Brannen | The Atlantic
“Unless we fast learn how to endure on this planet, and on a scale far beyond anything we’ve yet proved ourselves capable of, the detritus of civilization will be quickly devoured by the maw of deep time.”
DeepMind’s Losses and the Future of Artificial Intelligence
Gary Marcus | Wired
“Still, the rising magnitude of DeepMind’s losses is worth considering: $154 million in 2016, $341 million in 2017, $572 million in 2018. In my view, there are three central questions: Is DeepMind on the right track scientifically? Are investments of this magnitude sound from Alphabet’s perspective? And how will the losses affect AI in general?”
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Microsoft Invests $1 Billion in OpenAI to Pursue Holy Grail of Artificial Intelligence
James Vincent | The Verge
“i‘The creation of AGI will be the most important technological development in human history, with the potential to shape the trajectory of humanity,’ said [OpenAI cofounder] Sam Altman. ‘Our mission is to ensure that AGI technology benefits all of humanity, and we’re working with Microsoft to build the supercomputing foundation on which we’ll build AGI.’i”
UPS Wants to Go Full-Scale With Its Drone Deliveries
Eric Adams | Wired
“If UPS gets its way, it’ll be known for vehicles other than its famous brown vans. The delivery giant is working to become the first commercial entity authorized by the Federal Aviation Administration to use autonomous delivery drones without any of the current restrictions that have governed the aerial testing it has done to date.”
Scientists Can Finally Build Feedback Circuits in Cells
Megan Molteni | Wired
“Network a few LOCKR-bound molecules together, and you’ve got a circuit that can control a cell’s functions the same way a PID computer program automatically adjusts the pitch of a plane. With the right key, you can make cells glow or blow themselves apart. You can send things to the cell’s trash heap or zoom them to another cellular zip code.”
Carbon Nanotubes Could Increase Solar Efficiency to 80 Percent
David Grossman | Popular Mechanics
“Obviously, that sort of efficiency rating is unheard of in the world of solar panels. But even though a proof of concept is a long way from being used in the real world, any further developments in the nanotubes could bolster solar panels in ways we haven’t seen yet.”
What Technology Is Most Likely to Become Obsolete During Your Lifetime?
Daniel Kolitz | Gizmodo
“Old technology seldom just goes away. Whiteboards and LED screens join chalk blackboards, but don’t eliminate them. Landline phones get scarce, but not phones. …And the technologies that seem to be the most outclassed may come back as a the cult objects of aficionados—the vinyl record, for example. All this is to say that no one can tell us what will be obsolete in fifty years, but probably a lot less will be obsolete than we think.”
The Human Brain Project Hasn’t Lived Up to Its Promise
Ed Yong | The Atlantic
“The HBP, then, is in a very odd position, criticized for being simultaneously too grandiose and too narrow. None of the skeptics I spoke with was dismissing the idea of simulating parts of the brain, but all of them felt that such efforts should be driven by actual research questions. …Countless such projects could have been funded with the money channeled into the HBP, which explains much of the furor around the project.”
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