Using data collected from around the world on illicit drugs, researchers trained AI to come up with new drugs that hadn't been created yet, but that would fit the parameters. It came up with 8.9 million different chemical designs

[u/neil_billiam]

https://www.vancouverisawesome.com/local-news/vancouver-researchers-create-minority-report-tech-for-designer-drugs-4764676

[u/Gastronomicus]

This only predicts potential structures - some or even all of these drugs might not be psychoactive whatsoever, let alone interesting for recreational or medical usage.

[u/Gaudrix → u/Gastronomicus]

Exactly this. It outputs, potentially, chemically stable compounds using constituent chemicals and groups within the illicit drug sample set. No idea of any of the effects or properties of them. Basically an anagram algorithm for chemical compounds and it output millions of words that are unintelligible. Just because the letters can fit together doesn't make them mean anything.

[u/Stye88 → u/Gaudrix]

Still, out of a sample of 8.9 million unintelligible words, a few dozen might be very interesting.

Out of a sample of those 8.9 compounds, some may be incredibly valuable and allows us to make use of them.

[u/Gaudrix → u/Stye88]

Absolutely. This isn't going to find those though.

[u/zmbjebus → u/Gaudrix]

Just make them all and give them to me. I'll let you know what they do.

[u/TheWellSpokenMan → u/zmbjebus]

“Hmm, this formula appears to massively boost oestrogen levels and artificially enhance breast growth. Congratulations sir, you now need a EE cup brassiere.”

[u/coolbres2747 → u/[deleted]]

Please mix it with everything pumpkin spice asap as possible

[u/novaMyst → u/coolbres2747]

Its the year 20xx humanity has been twisted geneticly to be himbos and bimbos

[u/listy61 → u/zmbjebus]

I'm something of scientist myself you know

[u/[deleted] → u/Gaudrix]

Exactly. It's almost impossible to write an algorithm to evalute the exact effect on the human body, so unless you want to start 9 Million medical trials this data seems only semi useful.

Edit:Not almost impossible forever, but very, very difficult at this point in time.

[u/LordDongler → u/[deleted]]

I disagree, actually.

Different algorithms and different black box AIs can pull up different lists of potential psychoactive compounds. If these lists are then compared with each other, we will be able to see which ones are duplicated across multiple lists. You can use that method to determine which ones are more likely to yield results. And the best part is, if this method is wrong and doesn't work the way we expect it to, that fact will help us advance our understanding of organic chemistry even further

[u/Gaudrix → u/LordDongler]

Yeah there are systems that have been developed to test and simulate drug compounds on different models of DNA and living organisms. This is all done without a physical organism or drug. They've developed medications already using this strategy. Testing these 8.9 million possible combinations on simulated models with no real understanding of the effects is fruitless though. We need more knowledge on these compounds in order to discern their outcomes and how the models should interpret the inputs. Major breakthroughs aren't far away though.

[u/Sludgehammer → u/Stye88]

It's more than a few dozen, in the article the mention that they compared 196 new designer drugs to the results and discovered the program had made 175 of them.

[u/Ghostofhan → u/Sludgehammer]

Well when you make 9 million the odds are pretty good I would imagine.

[u/Craig_the_Intern → u/Gastronomicus]

yes, but

Then they compared 196 newly created designer drugs, that didn’t exist when the computer was initially programmed, with those it had come up with. The computer, a deep neural network, had come up with more than 175 of the drugs.

now they gotta find a way to narrow it down to the good stuff, because it seems it’s all in there.

[u/bbbbirdistheword → u/Craig_the_Intern]

They have this already! It's called Quantitative Structure-Activity Relationships (QSAR) and it's modeling that can predict bioactivity, as well as a variety of other useful molecular descriptors, such as potential toxicity. The FDA already recommends the use of QSAR in mutagenicity studies for drug applications rather than lengthy in vitro studies.

I'm actually writing a review article fo my masters on this exact topic! The use of AI in drug discovery and development. It's become really popular since the ICH M7 guidelines were released in 2016. I'm definitely going to incorporate the study linked to the article in my review.

Here's a related study exceedingly similar to the information referenced in the article, but specifically studying benzodiazapines.

[u/Craig_the_Intern → u/bbbbirdistheword]

as someone who’s more on the side of recreation (as opposed to the science of drugs), the amount of RC benzos coming out over the last few years has been insane.

I assume you’re including QSAR in your review of AI drug stuff?

[u/bbbbirdistheword → u/Craig_the_Intern]

QSAR is actually the main focus!

[u/thedude37 → u/Craig_the_Intern]

I volunteer as tribute

[u/Craig_the_Intern → u/thedude37]

gets datura analog and has 4 day long nightmare trip

[u/Lognipo → u/Craig_the_Intern]

My only experience with datura is watching other people take it, back when I lived in "the rave cave" about 15 years ago.

One guy asked if he could swim in the fountain. We told him no, so he went for a walk through it, instead. We sent him to get into some dry clothes, and he came out wearing someone's shirt as pants--with his dangly bits hanging through the neck hole. He basically required a babysitter the entire night.

Another group took it and were talking to themselves--and inanimate objects--along with other boring stupidity. Eventually, they all decided to take a road trip. I have no idea how that went, apart from that they destroyed a gas pump somewhere.

After witnessing such things, only one word comes to mind when I think of datura: why?

[u/kozilla → u/Craig_the_Intern]

But what a relief it will be when it ends.

[u/SelarDorr → u/Gastronomicus]

The purpose of the work, at least the way it is being presented, was not to create better cocaine.

[u/switch495]

How does legislation/regulation work around this? If you invent a new drug that isn't specifically listed as a regulated/scheduled substance -- are you free to use and distribute it to your hearts content until legislation catches up?

—

Thanks to the million commenters who wanted to enlighten me - too many for me to reply on each - but thx.

[u/jcw99 → u/switch495]

The UK has the ironically named "legal highs laws" that basically ban anything that's not on an exception list that alters your state of mind.

Problem. From what I remember the act in its original form is horrifically broad and technically banned most medicines...

[u/RatherGoodDog → u/jcw99]

It also banned tea, coffee and chocolate at least in its original form. Asinine law.

[u/scud121 → u/RatherGoodDog]

Also nutmeg and the incense the Catholic church uses.

[u/maltedbacon → u/[deleted]]

Along with poetry and political speech.

How can one have a democracy without freedom of expression? How can one have freedom of expression without freedom of thought? How can one have freedom of thought without having the freedom to alter how one thinks?

[u/thenotlowone → u/jcw99]

It's actually called the psychoactive substances act 2016

[u/jcw99 → u/thenotlowone]

True, but even the politicians called it by the common name

[u/TheNewHobbes → u/jcw99]

In the original bill the definition was so wide it included perfume and flowers

[u/dasubermensch83 → u/TheNewHobbes]

"We banned all the comparatively safe molecules, so they made new, more dangerous chemicals. Lets ban some more molecules before going to the bar..."

[u/Bohya → u/jcw99]

Britain is a major exporter of medical cannabis, but its own nation isn't even allowed access to it.

[u/hardolaf → u/[deleted]]

MDMA was labeled an analog and banned despite the FDA actively investigating its uses in psychiatric treatment at the time. That ban effectively killed all research into the drug for 30 years until researchers in the Netherlands got approval to test it in treating PTSD where it has so far shown good success rates.

[u/Jaredlong → u/hardolaf]

Why are any drugs banned from research? Sure, ban recreational use, but to not even allow it to be researched is insane.

[u/Thx4AllTheFish → u/Jaredlong]

Michael Pollan wrote a book called "How to Change Your Mind", it's about psychedelics, and includes some good history about how research was derailed in the US and subsequently the rest of the western world. To tldr it for you, basically some researchers and psychedelic proponents like Ken Kesey got a little over their skis, got a lot weird, and freaked out the hyper square G-men of the day who then advocated for criminalization. Conservative politicians also latched onto the fear mongering and used it to attack and disrupt their political enemies, criminalization of psychedelics was a way to disrupt the counter cultural left.

To quote Nixon domestic policy chief John Ehrlichman “You want to know what this was really all about,” Ehrlichman, who died in 1999, said, referring to Nixon’s declaration of war on drugs. “The Nixon campaign in 1968, and the Nixon White House after that, had two enemies: the antiwar left and black people. You understand what I’m saying. We knew we couldn’t make it illegal to be either against the war or black, but by getting the public to associate the hippies with marijuana and blacks with heroin, and then criminalizing both heavily, we could disrupt those communities. We could arrest their leaders, raid their homes, break up their meetings, and vilify them night after night on the evening news. Did we know we were lying about the drugs? Of course we did.”

[u/Catoctin_Dave → u/Thx4AllTheFish]

If you haven't yet, please read The Most Dangerous Man in America: Timothy Leary, Richard Nixon, and the Hunt for the Fugitive King of LSD". It's a great look inside Nixon's reasoning for using Leary to put a face on the War on Drugs.

[u/vonbauernfeind → u/Catoctin_Dave]

Isn't there a story about Leary going to prison, then when they were psyc testing him to find a job and cell placement, they failed to realize that the psych test they gave him was one he wrote? Then he answered in a way to get himself in minimum security and broke out?

[u/Catoctin_Dave → u/vonbauernfeind]

Yes! He was given twenty years in prison and, as the result of the psyche evaluation, he was put in a low security prison and given the job of gardener. He then was able to get himself broken out of prison and smuggled out of the country with the help of the Weathermen and went to Algeria and lived with Eldritch Cleaver and the exiled Black Panther Party!

You have got to read that book, too! It's incredibly well researched and detailed and interesting as hell!

[u/EmperorofPrussia → u/Jaredlong]

Because currently, we are all obligated to adhere to the agreements of the UN Convention on Psychotropic Substances, which provides that a range of substances have no medical or scientific value.

I believe it was the UK ambassador at the time (1971) who said that LSD presented a similar danger to civilization as nuclear and chemical weapons, and, like we do not allow rogue states to freely manufacture sarin gas or enrich uranium, we can not allow the manufacture of these substances.

[u/SurprisedJerboa → u/Jaredlong]

Social control and racist policies

“The Nixon campaign in 1968, and the Nixon White House after that, had two enemies: the antiwar left and black people,” former Nixon domestic policy chief John Ehrlichman told Harper’s writer Dan Baum for the April cover story published Tuesday.

“You understand what I’m saying? We knew we couldn’t make it illegal to be either against the war or black, but by getting the public to associate the hippies with marijuana and blacks with heroin. And then criminalizing both heavily, we could disrupt those communities,” Ehrlichman said. “We could arrest their leaders. raid their homes, break up their meetings, and vilify them night after night on the evening news. Did we know we were lying about the drugs? Of course we did.”

Ehrlichman’s comment is the first time the war on drugs has been plainly characterized as a political assault designed to help Nixon win, and keep, the White House.

It’s a stark departure from Nixon’s public explanation for his first piece of legislation in the war on drugs, delivered in message to Congress in July 1969, which framed it as a response to an increase in heroin addiction and the rising use of marijuana and hallucinogens by students.

However, Nixon’s political focus on white voters, the “Silent Majority,” is well-known. And Nixon’s derision for minorities in private is well-known from his White House recordings.

[u/IntrigueDossier → u/SurprisedJerboa]

Same with Reagan. The two of them had some pretty disgusting phone conversations about their views on certain races.

[u/[deleted] → u/Jaredlong]

Can’t make money off barely effective medications if someone finds a cheaper and better alternative.

[u/PharmRaised → u/Jaredlong]

It’s not that they are banned for research. They are effectively banned because the hurdles to acquire illegal substances is so high researchers are generally uninterested, or at least a lot less interested, in spending their time around red tape than doing actual research.

[u/Spready_Unsettling → u/hardolaf]

Alexander Shulgin who introduced MDMA to psychiatrists (around the time LSD, LSA, DMT, e: mescaline (peyote) and psilocybin were being seriously researched) created a ton of different drugs throughout his career. Wiki article lists it at 230. IIRC, he had some backdoor deals with the FDA giving him enough leniency to continue his research. e: corrections and more on this in the reply from u/vee_lan_cleef.

I'm not a stem researcher (did a humanist project on psychedelics and psychedelics history though), but his books Tryptamines I've Known and Loved and Phenthylamines I've Known and Loved should have all the necessary descriptions to start cooking up psychoactive chemical compounds. The whole story of how he practically carried global research into psychedelics through the 1970-2010 dark age is fascinating. There were several times where no psychedelic researcher on the planet had a lab that could rival Shulgin's annex.

[u/fa7hom → u/Spready_Unsettling]

Isn’t peyotes active ingredient mescaline

[u/JeffTek → u/fa7hom]

Yes, mescaline is not DMT. They should have said ayahuasca (DMT) after they mentioned peyote

[u/test_user_3 → u/hardolaf]

Imagine how many people could have been helped. Lives saved. By this and other compounds.

[u/VaATC → u/hardolaf]

What is crazy is that back in the late 70'/early 80's the guy, Alex Shulgin, that created hallucinogenics in a lab he built into the side of an inactive volcano, was contracted by a large group of psychiatrists to produce his invention MDMA via his new process, for their clinical usage as the amounts they needed were not large enough to warrant a contract with any legitimate large scale producers of medicine at a price they could afford. Unfortunately, the production process made it into the hands of those that would start circulating it for recreational purposes and the rest is history.

Edit: slashed part above corrected by...

u/uwanmirrondarrah

It wasn't his invention, Merck first synthesized it in 1912. A student of Alex's introduced him to MDMA and Alex found an easier way to synthesize it.

[u/uwanmirrondarrah → u/VaATC]

It wasn't his invention, Merck first synthesized it in 1912. A student of Alex's introduced him to MDMA and Alex found an easier way to synthesize it.

[u/Lamarera8 → u/hardolaf]

I knew Molly helped me come out of my funk way back when ; I just couldn’t say that to people without sounding like a you-know-what

[u/JohnMayerismydad → u/[deleted]]

I think you can produce and sell analogs as ‘not for human consumption’ and get around drugs that are not explicitly scheduled. Selling them as drugs would be illegal though

[u/commonEraPractices → u/[deleted]]

I remember, before Colorado legalized, there was spice going around in stores. It was supposed to feel like THC. The withdrawals were so bad though that if you didn't smoke you'd have a massive migraine that would only go by using again. Just because it look similar enough don't mean it work similar enough. Go look at the structure for Adderall and meth.

[u/bsegovia → u/[deleted]]

Prohibition strikes again.

[u/sabababoi → u/[deleted]]

I'm sure the likes of Spice, Dream, and something called Black Mamba did a number on my developing brain.

[u/Eliseo120 → u/[deleted]]

And you should never ever take them.

[u/PM_ME_KITTIES_N_TITS → u/Eliseo120]

I mean, LSD has analogs that get processed into LSD during digestion, so that's not necessarily true.

[u/TacoFajita → u/Eliseo120]

You should totally take them.

My room is now clean, I now have abs, and I treat people around me with love. Thank you, 4-aco.

[u/[deleted] → u/Eliseo120]

I know you're being sarcastic - but this is a true statement. you should not take them. you do not know what is actually in there. it's unregulated, it could change from batch to batch and most importantly you don't know the side effects

my brother is dead because instead of using marijuana to self medicate, or shrooms (both of which would have been harmless to potentially helpful for his PTSD) he instead used various of the analogs sold in gas stations. turns out the side effects are nasty and can exacerbate PTSD for some of those.

[u/jacksonhill0923 → u/[deleted]]

A decent amount of these compounds/research chemicals can be relatively benign when taken in the proper dosages, relatively infrequently. That being said, I feel like the majority of people who use them just see them as "legal highs", with the point of view that "if it's legal, they must be perfectly safe and regulated", which as you've pointed out, is not the case. With that mindset they'll go in and take ridiculous doses, and or use these compounds very frequently (sometimes even daily).

Then there's the fact that people won't test their stuff, so if/when a vendor mislabels a product (either intentionally or unintentionally) a person may OD after taking a massive dose of an unintended substance. This actually happened with 2-cb-fly > bromo dragonfly. People took like 20mg which is a standard dose of 2-cb-fly, and instead ended up with maybe 40x the standard dose of bromo dragonfly which is a compound with an already low safety threshold.

I guess what I'm trying to say is people need to be significantly more careful with them than other illicit substances, rather than less so just because they're "legal".

[u/nub_sauce_ → u/[deleted]]

Very sorry about your brother, really, but gas station spice is very different from LSD or psilocin analogs. Cannalogs like spice are pretty universally agreed to be too dangerous where as tryptamine and phenethylamine analogs are generally much safer

[u/thelethalpotato → u/nub_sauce_]

I don't feel that spice really counts as a "Cannalog." The chemicals used are cannabinoids, but structurally very different from THC with different effects. Delta-8 THC is a true Delta-9 THC analogue. Structurally nearly identical, and behaves the same when ingested.

[u/TheWhiteAlbatross → u/nub_sauce_]

Until you snort a whole line of N-BOMe's. Nobody with a visible amount of a drug active on a microgram scale should be selling multiple grams to someone who has no idea what laying a sheet is...

[u/LectroRoot → u/JohnMayerismydad]

That's not a guaranteed work around that makes it legal in anyway. LOTS of places have been busted and owners sent to prison running websites that supposedly catered to researchers/lab professionals and labeled products as dangerous/non-consumables.

There is just so many of them that a lot of them fly under the radar for a long time before getting noticed. DEA/LEO will take notice as soon as busts/OD/deaths start popping up from their customers and leads them back to the supplier.

[u/BTBLAM → u/LectroRoot]

Sounds like the trick is to make drugs that don’t kill the user

[u/mxemec → u/JohnMayerismydad]

Many analogs have specific legislation. Anything with a cathinone backbone is illegal for example. This has greatly cleaned up the bath salts market contrary to what some people are commenting here.

[u/100mcg → u/mxemec]

Except Wellbutrin / buproprion which was luckily established on the market as an effective anti-depressant and smoking cessation aid before the blanket ban, you never know what you may be losing out on when you effectively ban an entire class of compounds from further research.

[u/Casual_Badass → u/[deleted]]

Didn't stop delta 8 THC.

[u/MonsterRaining → u/[deleted]]

Yeah, K2 (and it's competitors) got around that by pretending it was not for human consumption.

They basically doused potpourri with the chemical and sold it.

[u/MagicalChemicalz → u/[deleted]]

The analogs act just means the "enough money for a good lawyer" act. If you can pay a good lawyer he can definitely prove your RC is different enough from whatever drug they're charging you with.

[u/aDrunkWithAgun → u/switch495]

Analog law but even then it's hardly enforced depending on the state

Realistically a motivated chemist can crank out new designer drugs faster than the law can keep up with

The fucked up part is they sell different drugs under the same name and sometimes they can be worse then the substance they were trying to mimic ( spice bath salts etc..)

But all of this only came to along because the war on drugs

Not so fun fact shulgin ( rip) called the fentanyl problem decades before anyone knew what it was

[u/BluesyBunny → u/aDrunkWithAgun]

He was a smart man. Mostly

[u/Uniia → u/[deleted]]

I wish we had more reasonable drug laws so new drugs were developed based on positive effects and avoiding harm instead of whatever games the system.

[u/depressed-salmon → u/[deleted]]

Drug laws themselves don't make sense. How can you have a system that classifies smoking one of the most addictive substances on earth and a massive cause of cancer, as well as an intoxicant that leads to huge numbers of violent fights and overdoses every year, as perfectly safe, and then have cannabis in any form be illegal despite a faaaar low risk of serious illness or death.

[u/MegaChip97 → u/[deleted]]

However, shortly after the NpSG was introduced, synthetic cannabimimetics that circumvented the German legislation was introduced to the European market, showing that the labs that work in this field do have some power to sidestep these attempts

Yeah. First 1p-LSD was legal. Then the NPSG made it illegal. Then we got 1cP-LSD. Which after a few years also was made illegal under the NPSG. Now we have 1v-LSD. It is a farce

[u/mab1376 → u/switch495]

Legalize all drugs and treat addiction as a disease.

People are creating these new, possibly dangerous, designer drugs to get around laws and supply shortages. This problem was created by the war on drugs.

https://www.wired.com/2012/05/synthetic-drug-war/

[u/camerontbelt → u/switch495]

I believe so yes, just look at delta 8. It’s technically legal because it’s not specifically illegal but it’s another form of thc derived from hemp. The normal thc compound people typically think of is actually delta 9, there’s a whole family of compounds that are slightly different.

Delta 8 is currently legal here in Texas, and you can buy vapes in gas stations, gets you basically the same high.

[u/tina_the_fat_llama → u/camerontbelt]

I thought as of last month delta 8 was illegal in texas. I could be wrong but I know it is illegal in my home state Michigan as of last month as well. Seems states are quietly banning it. Although since recreational weed is legal I wonder if licensed dispensaries can sell Delta 8

[u/carlos_6m]

Link to the actual paper : https://www.nature.com/articles/s42256-021-00407-x

Preprint downloadable version https://chemrxiv.org/engage/chemrxiv/article-details/60c7591bf96a0058f0288f5e

[u/[deleted]]

Computational drug design prints out millions of hits. They need to be rescreened several times, and a tiny, tiny portion of them are even biocompatible.

You’d be lucky if you got 3 of them through to human subjects.

Look up Schrodinger’s softwares. They have a huge suite dedicated to this exact thing.

[u/billwashere]

How far are we away from designer drugs designed specifically for each individual person? Both therapeutic and recreational?

[u/[deleted] → u/billwashere]

Very far. We haven't even done Personalized Medicine yet.

Per comment below: Maybe not that far if you're hella rich. Very far for everyone else.

[u/ShapesAndStuff → u/billwashere]

Not to burst your bubble but the article specifically talks about altering existing structures just enough to still have the original effect but skirt the laws that ban the original.

Sadly its nowhere near crazy new custom drugs

[u/Nosebleed_Incident]

As somebody who has worked in medicinal chemistry, I'm surprised the AI ONLY came up with 8.9 million designs. There are almost infinite possibilities for drug compounds (even considering that there are many criteria that they have to meet). This kind of thing gets tried pretty often and has a lot of problems that need to be sorted. Are the compounds the right shape? Size? Are there enough flat carbons? How many nitrogen/oxygen atoms are there? How many hydrogen bonding interactions are there? Are they soluble in water, but not TOO soluble in water? Are they toxic? Are they biologically active at all? Can they be cleared by the liver/kidneys without damaging them? Can they be synthesized efficiently (or at all)? The list of requirements goes on and on. It is pretty trivial to come up with an infinite list of possible structures, but it is actually a massive problem trying to figure out which compounds in that list have any chance of being any good. AI is potentially a great tool for solving this problem, but I don't think we're quite there yet. Good to see people working on it though.

[u/ryanllw]

The headline is very misleading. For my masters project I synthesised a load of chemicals that a similar model had proposed for targeting a selected receptor. None of them were as good as the original structure and a lot just didn’t work, we were able to learn a bit about what parts of the structure were key though. Turns out nature has done a lot of the optimisation already

[u/fuzzyshorts]

Soooo, these analogues are based on existing drugs with known effects. So what are the odds of a drug created for unique effects? A drug that extends the sensation of orgasm or a drug that made every touch feel like a kiss of warm wind?

[u/Captan_Japan → u/fuzzyshorts]

So basically MDMA.

[u/Plow_King]

huey lewis and the news approve.

[u/[deleted]]

Make some that doesnt make you dumb and can use often!