AUG 04, 2018 10:01 PM PDT

AI Designs Drugs From Scratch

WRITTEN BY: Nouran Amin

Artificial Intelligence (AI) has demonstrated unique qualities in the past decade. Recent research has used AI to further advance software programs and innovate new systems. Now, researchers at the University of North Carolina at Chapel Hill Eshelman School of Pharmacy developed an AI system that can design new drugs from scratch. The AI system, known as Reinforcement Learning for Structural Evolution (ReLeaSE), can teach itself to develop new drug compounds potentially accelerating the drug discovery process. ReLeaSE works as a virtual screening method that can be utilized by pharmaceutical companies to identify the most viable drug candidates. This is particularly useful because common virtual screening methods only identify known chemical compounds, but with ReLeaSE it holds 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," says Olexandr Isayev, one of the ReLeaSE creators. "We want to give scientists a grocery store and a personal chef who can create any dish they want."

Specifically, ReLeaSE is an algorithm and computer program that combines two neural networks. The first neural network consists of syntax and linguistic rules behind the properties of chemical structures for roughly 1.7 million known biologically active molecules. The second neural network depends on the first by learning to adapt over time to molecule proposal that may serve as useful as new medications. "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," explains Alexander Tropsha, a fellow creator of ReLeaSE. "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."

The creators have now used ReLeaSE to generate compounds with properties that they specified, such as the intended bioactivity and molecular safety profiles. The ReLeaSE method is capable of designing innovative molecules with customizable physical properties, including melting point and water solubility. Interestingly, ReLeaSE is also capable of designing new compounds with inhibitory activity against an enzyme involved 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," says Tropsha.

Source: Science Daily

About the Author
  • Nouran enjoys writing on various topics including science & medicine, global health, and conservation biology. She hopes through her writing she can make science more engaging and communicable to the general public.
You May Also Like
AUG 06, 2018
AUG 06, 2018
Can Magnetic Stimulation Help Patients With Autism?
The latest numbers for the prevalence of autism in the United States show an increase in cases. In April the CDC released data that indicated 1 in 59...
AUG 24, 2018
Earth & The Environment
AUG 24, 2018
What can seismic waves tell us about groundwater levels?
New research published in the journal Geophysical Research Letters uses the San Gabriel Valley Basin in California as a case study for a new method of moni...
SEP 01, 2018
SEP 01, 2018
Modeling the Blood Brain Barrier on a Chip
Organ chips are great for studying parts of the human body that are challenging to explore....
OCT 05, 2018
Health & Medicine
OCT 05, 2018
A Caterpillar Robot for Drug Delivery? Ya, That's a Thing
Drug delivery is a significant part of medical research since a drug cannot work if it cannot access the part of the body where it's needed. Nanotechno...
OCT 10, 2018
Space & Astronomy
OCT 10, 2018
OnSight Lets Scientists Study the Martian Surface with Virtual Reality
NASA’s Curiosity rover has been physically exploring the surface of Mars since 2012, but as it rolls along, it sends surface data back to scientists...
OCT 19, 2018
Chemistry & Physics
OCT 19, 2018
World's Fastest Camera Captures 10 Trillion Frames Per Second in a Single Shot
Capturing the swift passing of light in a scattering medium, such as human tissues,  has a lot of potentials in biomedical imaging. But the existing i...
Loading Comments...