Thursday, February 25, 2021
  • Setup menu at Appearance » Menus and assign menu to Top Bar Navigation
Advertisement
  • AI Development
    • Artificial Intelligence
    • Machine Learning
    • Neural Networks
    • Learn to Code
  • Data
    • Blockchain
    • Big Data
    • Data Science
  • IT Security
    • Internet Privacy
    • Internet Security
  • Marketing
    • Digital Marketing
    • Marketing Technology
  • Technology Companies
  • Crypto News
No Result
View All Result
NikolaNews
  • AI Development
    • Artificial Intelligence
    • Machine Learning
    • Neural Networks
    • Learn to Code
  • Data
    • Blockchain
    • Big Data
    • Data Science
  • IT Security
    • Internet Privacy
    • Internet Security
  • Marketing
    • Digital Marketing
    • Marketing Technology
  • Technology Companies
  • Crypto News
No Result
View All Result
NikolaNews
No Result
View All Result
Home Machine Learning

Oak Ridge Supercomputer Helps Apply Machine Learning to Drug Design

February 26, 2020
in Machine Learning
Oak Ridge Supercomputer Helps Apply Machine Learning to Drug Design
586
SHARES
3.3k
VIEWS
Share on FacebookShare on Twitter

Drug discovery is a complex task that often costs many millions of dollars through painstaking trial and error, but advanced computing technologies can dramatically accelerate the process. Now, a team of researchers from Cornell University have leveraged the supercomputing power of the Oak Ridge Leadership Computing Facility (OLCF) to use machine learning to improve drug design.

Machine learning and drug design historically haven’t gone hand-in-hand, as the massive datasets produced by molecular dynamics are often complex and largely irrelevant to drug performance. “Machine learning has never been used to classify these mechanisms for drug design—and certainly not at the scales we’re dealing with,” said Harel Weinstein, director of the Institute for Computational Biomedicine at Cornell, in an interview with OLCF. “At the beginning of this study, the question was: how do you even present this data to a machine learning algorithm?”

You might also like

Machine learning‐based analysis of alveolar and vascular injury in SARS‐CoV‐2 acute respiratory failure – Calabrese – – The Journal of Pathology

Zorroa Boon AI: No-Code Machine Learning Now Open for Media Use

Using machine learning to identify blood biomarkers for early diagnosis of autism

Weinstein approached one of his PhD students, Ambrose Plante, with this question. Plante decided to reformat the data into a picture to make it more easily interpretable for an ML algorithm, assigning a pixel for each atom. He then tasked the algorithm with analyzing those images to assess functional selectivity (the manner in which a drug bonds to specific proteins, forcing the proteins to send signals).

Visual representation of a molecular structure (original on left, 2D representation on right). Image courtesy of the authors.

Understanding how to affect the protein in a way that it sends different signals is crucial to drug development, particularly when it comes to the G protein-coupled receptors (GCPRs) targeted by the majority of drugs on the market today. “These are the most popular receptors, in terms of the pharmacopeia,” Weinstein said. “The research is special because of the method by which these interactions were analyzed.”

To convert the 3D data into 2D images and train the neural network to understand these signaling pathways, the researchers turned to OLCF’s Titan supercomputer after receiving a time allocation through the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. Titan, a system with 18,688 AMD Opteron CPUs and 18,688 Nvidia K20 GPUs that delivered nearly 18 Linpack petaflops, was decommissioned last August.

The researchers found that the neural network was highly accurate, and are now turning to more powerful and complex applications of the same strategy. With Titan decommissioned, however, they are now turning to OLCF’s Summit supercomputer. With 4,608 nodes (each holding two IBM Power9 CPUs and six Nvidia Volta GPUs), Summit delivers 148 Linpack petaflops and currently stands as the most powerful publicly-ranked supercomputer.

“Not only could this help us understand and potentially mitigate things like drug addiction, but it will allow us to look at drug design from a completely different point of view and with more specific and hence, more powerful criteria,” Weinstein said.

About the research

The research discussed in this article was published as “A Machine Learning Approach for the Discovery of Ligand-Specific Functional Mechanisms of GPCRs” in Molecules. It was written by Ambrose Palnte, Derek M. Shore, Giulia Morra, George Khelashvili and Harel Weinstein and can be accessed here.

To read the original article by OLCF’s Rachel Harken, click here.

Credit: Google News

Previous Post

How can I start with AI in agriculture?

Next Post

Northern Data and Canaan collaborate on blockchain and AI development

Related Posts

Machine learning‐based analysis of alveolar and vascular injury in SARS‐CoV‐2 acute respiratory failure – Calabrese – – The Journal of Pathology
Machine Learning

Machine learning‐based analysis of alveolar and vascular injury in SARS‐CoV‐2 acute respiratory failure – Calabrese – – The Journal of Pathology

February 25, 2021
Zorroa Boon AI: No-Code Machine Learning Now Open for Media Use
Machine Learning

Zorroa Boon AI: No-Code Machine Learning Now Open for Media Use

February 25, 2021
Using machine learning to identify blood biomarkers for early diagnosis of autism
Machine Learning

Using machine learning to identify blood biomarkers for early diagnosis of autism

February 25, 2021
Machine learning speeding up patent classifications at USPTO
Machine Learning

Machine learning speeding up patent classifications at USPTO

February 25, 2021
Even Small Companies Use AI, Machine Learning
Machine Learning

Even Small Companies Use AI, Machine Learning

February 25, 2021
Next Post
Northern Data and Canaan collaborate on blockchain and AI development

Northern Data and Canaan collaborate on blockchain and AI development

Leave a Reply Cancel reply

Your email address will not be published. Required fields are marked *

Recommended

Plasticity in Deep Learning: Dynamic Adaptations for AI Self-Driving Cars

Plasticity in Deep Learning: Dynamic Adaptations for AI Self-Driving Cars

January 6, 2019
Microsoft, Google Use Artificial Intelligence to Fight Hackers

Microsoft, Google Use Artificial Intelligence to Fight Hackers

January 6, 2019

Categories

  • Artificial Intelligence
  • Big Data
  • Blockchain
  • Crypto News
  • Data Science
  • Digital Marketing
  • Internet Privacy
  • Internet Security
  • Learn to Code
  • Machine Learning
  • Marketing Technology
  • Neural Networks
  • Technology Companies

Don't miss it

Facebook bans Myanmar military-controlled accounts from its platforms
Internet Security

Facebook bans Myanmar military-controlled accounts from its platforms

February 25, 2021
The Top Free Tools for Sysadmins in 2021
Internet Privacy

The Top Free Tools for Sysadmins in 2021

February 25, 2021
RAND Corp. Finds DoD “Significantly Challenged” in AI Posture 
Artificial Intelligence

RAND Corp. Finds DoD “Significantly Challenged” in AI Posture 

February 25, 2021
Machine learning‐based analysis of alveolar and vascular injury in SARS‐CoV‐2 acute respiratory failure – Calabrese – – The Journal of Pathology
Machine Learning

Machine learning‐based analysis of alveolar and vascular injury in SARS‐CoV‐2 acute respiratory failure – Calabrese – – The Journal of Pathology

February 25, 2021
Cloud, data amongst APAC digital skills most needed
Internet Security

Cloud, data amongst APAC digital skills most needed

February 25, 2021
SolarWinds Hackers Targeted Cloud Services as a Key Objective 
Artificial Intelligence

SolarWinds Hackers Targeted Cloud Services as a Key Objective 

February 25, 2021
NikolaNews

NikolaNews.com is an online News Portal which aims to share news about blockchain, AI, Big Data, and Data Privacy and more!

What’s New Here?

  • Facebook bans Myanmar military-controlled accounts from its platforms February 25, 2021
  • The Top Free Tools for Sysadmins in 2021 February 25, 2021
  • RAND Corp. Finds DoD “Significantly Challenged” in AI Posture  February 25, 2021
  • Machine learning‐based analysis of alveolar and vascular injury in SARS‐CoV‐2 acute respiratory failure – Calabrese – – The Journal of Pathology February 25, 2021

Subscribe to get more!

© 2019 NikolaNews.com - Global Tech Updates

No Result
View All Result
  • AI Development
    • Artificial Intelligence
    • Machine Learning
    • Neural Networks
    • Learn to Code
  • Data
    • Blockchain
    • Big Data
    • Data Science
  • IT Security
    • Internet Privacy
    • Internet Security
  • Marketing
    • Digital Marketing
    • Marketing Technology
  • Technology Companies
  • Crypto News

© 2019 NikolaNews.com - Global Tech Updates