Saturday, January 16, 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 Neural Networks

On Machine Learning aided drug design

May 23, 2020
in Neural Networks
On Machine Learning aided drug design
585
SHARES
3.3k
VIEWS
Share on FacebookShare on Twitter

As far as predicting the drug potency against Covid-19 is concerned, we’ll be using a Gated Graph Sequence Neural Network (originally introduced here https://arxiv.org/abs/1511.05493) trained on the data published here, predicting MM-GBSA based binding free energy from chemical structure.

Figure 1; GGNN convergence plot

Regarding the cost of synthesis we will be using the synthetic accessibility score as proposed in ( https://www.ncbi.nlm.nih.gov/pubmed/20298526 ) available in http://rdkit.org/ .

You might also like

What Can You Do With Python in 2021? (Python Real Life Applications) | by Doga Ozgon | Dec, 2020

The Why, What, and How of Affective Computing | by Javier Gonzalez | Jan, 2021

Write Your First AI Project in 15 Minutes | by Doga Ozgon | Jan, 2021

For our optimizer, we selected Evolutionary Algorithms (EAs) due to their well known ability to solve multi-objective optimization problems and the fact that they can do so without requiring gradient information (hence they can handle non-differentiable design spaces).

1. AI for CFD: Intro (part 1)

2. Using Artificial Intelligence to detect COVID-19

3. Real vs Fake Tweet Detection using a BERT Transformer Model in few lines of code

4. Machine Learning System Design

EAs utilize the main principles of Darwinian evolution, evolving better and better molecules as generations proceed. They do so by selecting parents based on their environmental fitness (demonstrated good behavior regarding the selected objectives) and breeding new individuals via crossover and mutation (see figure 2).

Figure 2; Crossover and Mutation as applied on Chemical space

The result of every multi-objective optimization is in the form of a Pareto front denoting all the best (non dominated) compromises between the objectives. Below is the computed Pareto Front approximation of the Covid-19 drug design problem (after 40 generations of evolution). For comparison the potency of lopinavir (a drug currently undergoing clinical trial for Covid-19) is noted with the dotted line.

Figure 3; Pareto Front after 40 Generations

We’ve seen that reframing drug design from a simple (but expensive) screening exercise to a multi-objective optimization problem could be beneficial.

We’ve also seen that methods borrowed from Machine Learning and numerical optimization could be used when undergoing such a task.

The purpose of this post was to present a different way of thinking about the drug design problem and NOT to design a new compound.

The results of the optimization (Pareto front) heavily relay on the quality of the predictive models utilized. Models who’s accuracy I have no way of validating! In fact I would suspect that accurate predictive modeling would involve chemical/physics/quantum simulations which would be vastly more computationally demanding than the simple GGNN used here.

To handle that extra computational cost, a very interesting next step would be to borrow a method typically used in aerospace engineering, the notion of Distributed Hierarchical Optimization. More about that on a following post.

Credit: BecomingHuman By: Stylianos Kyriacou

Previous Post

Windows malware opens RDP ports on PCs for future remote access

Next Post

Here’s how to check in on your AI system, as COVID-19 plays havoc

Related Posts

What Can You Do With Python in 2021? (Python Real Life Applications) | by Doga Ozgon | Dec, 2020
Neural Networks

What Can You Do With Python in 2021? (Python Real Life Applications) | by Doga Ozgon | Dec, 2020

January 16, 2021
The Why, What, and How of Affective Computing | by Javier Gonzalez | Jan, 2021
Neural Networks

The Why, What, and How of Affective Computing | by Javier Gonzalez | Jan, 2021

January 15, 2021
Write Your First AI Project in 15 Minutes | by Doga Ozgon | Jan, 2021
Neural Networks

Write Your First AI Project in 15 Minutes | by Doga Ozgon | Jan, 2021

January 15, 2021
Building a small knowledge graph using NER | by Swayatta Daw | Jan, 2021
Neural Networks

Building a small knowledge graph using NER | by Swayatta Daw | Jan, 2021

January 14, 2021
The story of machine proofs — Part II | by Sharad Sundararajan | Jan, 2021
Neural Networks

The story of machine proofs — Part II | by Sharad Sundararajan | Jan, 2021

January 14, 2021
Next Post
Here’s how to check in on your AI system, as COVID-19 plays havoc

Here’s how to check in on your AI system, as COVID-19 plays havoc

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

NSA warns against using DoH inside enterprise networks
Internet Security

NSA warns against using DoH inside enterprise networks

January 16, 2021
NSA Suggests Enterprises Use ‘Designated’ DNS-over-HTTPS’ Resolvers
Internet Privacy

NSA Suggests Enterprises Use ‘Designated’ DNS-over-HTTPS’ Resolvers

January 16, 2021
Machine Learning Algorithms To Help Identify, Study, and Predict Earthquakes
Machine Learning

Machine Learning Algorithms To Help Identify, Study, and Predict Earthquakes

January 16, 2021
Joker’s Stash, the internet’s largest carding forum, is shutting down
Internet Security

Joker’s Stash, the internet’s largest carding forum, is shutting down

January 16, 2021
Joker’s Stash, The Largest Carding Marketplace, Announces Shutdown
Internet Privacy

Joker’s Stash, The Largest Carding Marketplace, Announces Shutdown

January 16, 2021
Key Factors to Keep in Mind before Selecting an AutoML Platform
Machine Learning

Key Factors to Keep in Mind before Selecting an AutoML Platform

January 16, 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?

  • NSA warns against using DoH inside enterprise networks January 16, 2021
  • NSA Suggests Enterprises Use ‘Designated’ DNS-over-HTTPS’ Resolvers January 16, 2021
  • Machine Learning Algorithms To Help Identify, Study, and Predict Earthquakes January 16, 2021
  • Joker’s Stash, the internet’s largest carding forum, is shutting down January 16, 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