
Virtual chemistry speeds up drug discovery By using computer modeling to predict chemical reactions, Scripps Research scientists were able to synthesize 25 variations of a plant compound that could treat brain diseases.
January 03, 2025
LA JOLLA, CA Among the hundreds of thousands of chemical compounds produced by plants, some may hold the key to treating human ailments and diseases. But recreating these complex, naturally occurring molecules in the lab often requires a time-consuming and tedious trial-and-error process.
Now, chemists from Scripps Research have shown how new computational tools can help them create complex natural compounds in a faster and more streamlined way. They used their approach, described in Nature on December 23, 2024, to synthesize 25 different picrotoxanes, compounds which are originally found in plants and have the potential to alter pathways in the brain.
It has been incredibly hard to manipulate these types of complex plant compounds for the benefit of drug design, says senior author Ryan Shenvi, PhD, professor at Scripps Research. The ability to now combine virtual predictions with real-world experimentation marks a turning point in how we design and build molecules.
Picrotoxanes, found in the seeds of certain Asian and Indian shrubs, are known to affect the mammalian nervous system; they bind to the same brain receptors targeted by the anxiety and sleep medication Valium. They have been used in some cultures as pesticides or to kill fish. Because these compounds can be ingested orally and affect brain function, researchers like Shenvi have been interested in whether they might have therapeutic potential. However, scientists have only been able to make a few picrotoxanes in the lab, making it hard to manipulate and study them.
Like many other plant metabolites, the atoms of picrotoxanes are arranged in a complex way that makes their behavior hard to predict, says Shenvi. We could not assume that a reaction that worked to synthesize one picrotoxane would work on another, even if it looked almost identical.
Shenvi and Chunyu Li, a Scripps Research graduate student, were struggling to synthesize picrotoxanes and turned to advanced computer modeling to predict new ways to create picrotoxanes from basic chemical building blocks. They first generated a virtual library of possible intermediate compounds that could be formed during the synthesis of picrotoxanes. Then, they used a model known as Density Functional Theory (DFT) to analyze the behavior of these intermediates, flagging those that were likely to both succeed and quickly lead to neuroactive compounds.
When the group tested five picrotoxane synthesis pathways suggested by the modeling three that were predicted to succeed and two predicted to fail all five outcomes were correct.
DFT is commonly used post-hoc, to explain experimental data and how a chemical reaction works, so I was skeptical that it would work in this predictive way, says Shenvi. And I was shocked when it worked so well.
DFT, however, is still relatively time-consuming to use for each possible intermediate. Shenvi and Li wanted to scale their approach up and make it even faster to create more picrotoxanes. They used a pattern-recognition technology similar to the one underlying many modern artificial intelligence (AI) programs in order to find patterns in the DFT results. They were able to create a new statistical model that predicted reaction success in a fraction of the time. Using that model, they identified synthesis techniques for 25 picrotoxanes and showed in the lab that they worked.
This approach didn't just let us create picrotoxanes, says Li. It paves a way for chemists to solve other difficult synthesis problems.
Shenvi says the lab is already applying the approach to other problems. They are also planning to continue testing the 25 picrotoxanes they can now produce to see how they impact mammalian biology.
Shenvi and Li are the authors of the study, Total synthesis of twenty-five picrotoxanes by virtual library selection.
This work was supported by funding from the National Institutes of Health (GM122606) and a Skaggs Graduate School of Chemical and Biological Sciences Dale Boger Endowed Graduate Fellowship.
Chemistry Shenvi, Ryan
Most recent headlines
04/09/2025
Monumental Sports & Entertainment (MSE), in collaboration with Dalet, has been a...
21/04/2025
By Lucy Spicer
One of the most exciting things about the Sundance Film Festival is having a front-row seat for the bright future of independent filmmaking. Whi...
21/04/2025
Advertising investment up 9% YoY for travel and accommodationSydney - April 16, 2025 - Nielsen Ad Intel data shows that travel and accommodation has grown stron...
21/04/2025
NEW YORK Samsung Ads, the advanced advertising division of Samsung Electronics, has announced the availability of its Optimal Reach solution for advertisers acr...
21/04/2025
DENVER, Colo. A new survey highlights just how important streaming has become in...
21/04/2025
The strength of kindness: Collaborative effort helps Special Olympics World Wint...
21/04/2025
Nashville Juggles A Cornucopia Of Sports With Its Star on the Rise NFL, NHL, MLS, MLB AAA, NASCAR want a place in Music City By Dan Daley, Audio Editor
Monda...
21/04/2025
SVG Sit-Down: Telstra Broadcast Services CEO Karen Clark on the Challenge of Liv...
21/04/2025
Award Winning Producer/Director Don Mischer Dead at 85 By Ken Kerschbaumer, Editorial Director
Monday, April 21, 2025 - 12:30 pm
Print This Story | Subscr...
21/04/2025
The Fox Sports Way: How AR Graphics, XR Tech, and LED Displays Have Become Cente...
21/04/2025
Fox Corporation Executives to Discuss Third Quarter Fiscal 2025 Financial Result...
19/04/2025
SDVI, the leading platform provider for cloud-native media supply chains, today announced that the company earned multiple awards at the 2025 NAB Show, with two...
19/04/2025
Ateliere Creative Technologies, a leading GenAI media software solutions company, today announced that Dan Goman has stepped down as CEO and David Bortis, Ateli...
19/04/2025
As Director of Media and Aerial Production at Terrible Herbst Motorsports, Bryan Moore is setting new standards in off-road racing media coverage thanks to his ...
19/04/2025
A next-generation collaboration device that redefines connectivity for meeting environments
Lightware, an industry-leading manufacturer of signal management so...
19/04/2025
Calrec is today announcing that its True Control 2.0 is a Remote Production winner in the 2025 NAB Show Product of the Year Awards. This official awards program...
19/04/2025
Appear, a global leader in live production technology, proudly announces it has been recognised alongside NBCUniversal with the prestigious NAB Show Delivery Pr...
19/04/2025
Deity Microphones, a leader in innovative audio equipment, is proud to announce the expected release of our Ultra-Wide Band IFB to the market. The THEOS DIFB wi...
19/04/2025
A world renowned broadcaster and long-standing LiveU customer has successfully completed a series of live connectivity tests using LiveU's revolutionary, aw...
19/04/2025
BitFire (bitfire.tv), a longtime leader in live video transport, today announced dual NAB Show award wins at the 2025 NAB Show in Las Vegas. The company's M...
19/04/2025
BitFire (bitfire.tv), a longtime leader in live video transport, today announced three major award wins at the 2025 NAB Show, April 5-9, in Las Vegas. The compa...
19/04/2025
AI video discovery company Moments Lab and Satisfaction Group, a leading independent unscripted television production company, are proud to announce a unique st...
19/04/2025
As the media industry navigates the triple challenge of AI-driven production, distributed teams, and skyrocketing content demand, DigitalGlue s creative.space h...
19/04/2025
Network technology startup Miri Technologies Inc. capped off its tremendously successful NAB Show debut by winning two prestigious industry awards for its cutti...
19/04/2025
CINCINNATI Scripp's Nuvyyo USA has concluded a deal with Warner Bros. Discovery to bring 45 FAST channels to Nuvyyo's Tablo TV device....
19/04/2025
In a ruling that could have broader implications on the legality of regulatory agencies levying fines through administrative proceedings, the 5th U.S. Circuit C...
19/04/2025
WASHINGTON Federal Communications Commission chair Brendan Carr has blasted Comcast over MSNBC's coverage of the deportation of Kilmar Abrego Garcia in a so...
19/04/2025
Berklee NYC and NYC Media Launch Season 3 of Inside Power Station @BerkleeNYC This season features faculty member Arun Pandian as the new host and interviews ...
18/04/2025
Director Andrew Ahn, alongside actors Youn Yuh-jung and Joan Chen, takes a photo of the audience after the premiere of his film The Wedding Banquet at Eccles ...
18/04/2025
In a ruling that could have a major impact on the digital advertising market, a federal judge has ruled that Google has monopolized some types of advertising te...
18/04/2025
Broadcast and cable TV news outlets saw strong social media growth in March, according to new data from the social video analytics company Tubular Labs ....
18/04/2025
Berklee Student Yukai Yang Named 2025 Yamaha Young Performing Artist The drummer secured a spot among the elite winners in this years competition.
By
Maddie...
18/04/2025
Boston Conservatory Alums Bring Real Women Have Curves to Broadway The Latin American immigrant community takes center stage in a new musical featuring Tatian...
18/04/2025
WASHINGTON The FCC's call for public comments and suggestions on outdated regulations that it should be eliminated, has prompted a slew of fillings from bro...
18/04/2025
In a ruling that could have a major impact on the digital advertising market, a federal judge has ruled that Google has monopolized some types of advertising te...
18/04/2025
PEARL RIVER, N.Y. Global media solutions company Active Media Services (AMS) has formed a new relationship with VideoAmp, a measurement company for linear TV, c...
18/04/2025
Netflix reported generally positive results for first-quarter 2025, with revenue up 13% year-over-year to $10.543 billion and operating income growing by 27% to...
18/04/2025
NHL Playoffs 2025: TNT Sports Hits the Road for Onsite Productions With Mobile U...
18/04/2025
EVSs S bastien Verlaine on U.S. Expansion, Next-Generation Products Beyond replay, offerings also target asset management and media infrastructure By Ken Kersc...
18/04/2025
ESPN Unleashes 4DREPLAY as NCAA Women's Gymnastics Championships Hit ABC Men's championships to follow Saturday night on ESPN2 By Brandon Costa, Direct...
18/04/2025
Visualizing Victory: The Latest in AR, XR, and Virtual Production in Live Sports This panel discussion featured leaders from ESPN, CBS Sports, Warner Bros. Disc...
18/04/2025
NHL Playoffs 2025: With 16 Games in First Six Days, ESPN Deploys Variety of Remo...
17/04/2025
Emilie Blichfeldt attends the 2025 Sundance Film Festival premiere of The Ugly ...
17/04/2025
R-GPS gives warfighters a decisive battlefield advantage by punching through adv...
17/04/2025
This year's NAB Show in Las Vegas marked a noticeable shift in the priorities of media and broadcast organisations. Gone are the days of chasing flashy, or ...
17/04/2025
class=attachment-thumbnail size-thumbnail f-align-center alt= decoding=async data-lazy-srcset=https://www.antonbauer.com/wp-content/uploads/2024/12/Amy-Daniel-1...
17/04/2025
SAN JOSE, Calif. Roku and Adobe have announced that they are collaborating on a real time data platform made possible by a a new integration of the Roku Data C...
17/04/2025
NEW YORK Internet advertising revenues demonstrated strong growth in 2024, increasing 14.9% year-over-year to $258.6 billion, according to the IAB Internet Adv...
17/04/2025
SDVI Earns Both Product and Project of the Year Awards at 2025 NAB Show
Brie Clayton April 17, 2025
0 Comments
Left to right, Geoff Stedman, CMO, SDVI...
17/04/2025
Singapore Polytechnic Readies Aspiring AV Professionals for Live IP Productions ...