Nav: Home

Artificial intelligence system created at UNC-Chapel Hill designs drugs from scratch

July 31, 2018

An artificial-intelligence approach created at the University of North Carolina at Chapel Hill Eshelman School of Pharmacy can teach itself to design new drug molecules from scratch and has the potential to dramatically accelerate the design of new drug candidates.

The system is called Reinforcement Learning for Structural Evolution, known as ReLeaSE, and is an algorithm and computer program that comprises two neural networks which can be thought of as a teacher and a student. The teacher knows the syntax and linguistic rules behind the vocabulary of chemical structures for about 1.7 million known biologically active molecules. By working with the teacher, the student learns over time and becomes better at proposing molecules that are likely to be useful as new medicines.

Alexander Tropsha, Olexandr Isayev and Mariya Popova, all of the UNC Eshelman School of Pharmacy, are the creators of ReLeaSE. The University has applied for a patent for the technology, and the team published a proof-of-concept study in the journal Science Advances last week (DOI: 10.1126/sciadv.aap7885).

"If we compare this process to learning a language, then after the student learns the molecular alphabet and the rules of the language, they can create new 'words,' or molecules," said Tropsha. "If the new molecule is realistic and has the desired effect, the teacher approves. If not, the teacher disapproves, forcing the student to avoid bad molecules and create good ones."

ReLeaSE is a powerful innovation to virtual screening, the computational method widely used by the pharmaceutical industry to identify viable drug candidates. Virtual screening allows scientists to evaluate existing large chemical libraries, but the method only works for known chemicals. ReLeASE has the unique ability to create and evaluate new molecules.

"A scientist using virtual screening is like a customer ordering in a restaurant. What can be ordered is usually limited by the menu," said Isayev. "We want to give scientists a grocery store and a personal chef who can create any dish they want."

The team has used ReLeaSE to generate molecules with properties that they specified, such as desired bioactivity and safety profiles. The team used the ReLeaSE method to design molecules with customized physical properties, such as melting point and solubility in water, and to design new compounds with inhibitory activity against an enzyme that is associated with leukemia.

"The ability of the algorithm to design new, and therefore immediately patentable, chemical entities with specific biological activities and optimal safety profiles should be highly attractive to an industry that is constantly searching for new approaches to shorten the time it takes to bring a new drug candidate to clinical trials," said Tropsha.
-end-
About the University of North Carolina at Chapel Hill

The University of North Carolina at Chapel Hill, the nation's first public university, is a global higher education leader known for innovative teaching, research and public service. A member of the prestigious Association of American Universities, Carolina regularly ranks as the best value for academic quality in U.S. public higher education. Now in its third century, the University offers 77 bachelor's, 111 master's, 65 doctorate and seven professional degree programs through 14 schools and the College of Arts and Sciences. Every day, faculty, staff and students shape their teaching, research and public service to meet North Carolina's most pressing needs in every region and all 100 counties. Carolina's nearly 330,000 alumni live in all 50 states, the District of Columbia and 149 countries. More than 169,00 live in North Carolina.

University of North Carolina at Chapel Hill

Related Molecules Articles:

The inner lives of molecules
Researchers from Canada, the UK and Germany have developed a new experimental technique to take 3-D images of molecules in action.
Novel technique helps ID elusive molecules
Stuart Lindsay, a researcher at Arizona State University's Biodesign Institute, has devised a clever means of identifying carbohydrate molecules quickly and accurately.
How solvent molecules cooperate in reactions
Molecules from the solvent environment that at first glance seem to be uninvolved can be essential for chemical reactions.
A new way to display the 3-D structure of molecules
Berkeley Lab and UC Berkeley Researchers have developed nanoscale display cases that enables new atomic-scale views of hard-to-study chemical and biological samples.
Bending hot molecules
Hot molecules are found in extreme environments such as the edges of fusion reactors.
At attention, molecules!
University of Iowa chemists have learned about a molecular assembly that may help create quicker, more responsive touch screens, among other applications.
Folding molecules into screw-shaped structures
An international research team describes the methods of winding up molecules into screw-shaped structures.
Artificial molecules
A new method allows scientists at ETH Zurich and IBM to fabricate artificial molecules out of different types of microspheres.
Molecules that may keep you young and alive
A new study may have uncovered the fountain of youth: plant extracts containing the six best groups of anti-aging molecules ever seen.
Fun with Lego (molecules)
A great childhood pleasure is playing with LegosĀ® and marveling at the variety of structures you can create from a small number of basic elements.

Related Molecules Reading:

Best Science Podcasts 2019

We have hand picked the best science podcasts for 2019. Sit back and enjoy new science podcasts updated daily from your favorite science news services and scientists.
Now Playing: TED Radio Hour

Anthropomorphic
Do animals grieve? Do they have language or consciousness? For a long time, scientists resisted the urge to look for human qualities in animals. This hour, TED speakers explore how that is changing. Guests include biological anthropologist Barbara King, dolphin researcher Denise Herzing, primatologist Frans de Waal, and ecologist Carl Safina.
Now Playing: Science for the People

#SB2 2019 Science Birthday Minisode: Mary Golda Ross
Our second annual Science Birthday is here, and this year we celebrate the wonderful Mary Golda Ross, born 9 August 1908. She died in 2008 at age 99, but left a lasting mark on the science of rocketry and space exploration as an early woman in engineering, and one of the first Native Americans in engineering. Join Rachelle and Bethany for this very special birthday minisode celebrating Mary and her achievements. Thanks to our Patreons who make this show possible! Read more about Mary G. Ross: Interview with Mary Ross on Lash Publications International, by Laurel Sheppard Meet Mary Golda...