The AI Revolution in Drug Design
De novo drug design is all about using powerful computers and AI to build new molecules from scratch, specifically tailored to tackle diseases. It's like giving a supercomputer a chemistry set and telling it to go wild!
There are two main approaches in this field:
1. Structure-based design: Think of this as a 3D puzzle where we know the shape of our target (usually a protein), and the computer designs a molecule to fit perfectly into its active site. It's like finding that one Lego piece that jams up the whole Death Star!
2. Ligand-based design: When we don't have a clear picture of our target, we use other molecules that bind to it as inspiration. The computer analyzes these and tries to create something new with the same key features but better properties. It's like remixing your favorite song to make it even catchier!
AI: The Super-Chemist We've Been Waiting For
How is artificial intelligence, particularly deep reinforcement learning (DRL), changing the game? These AI systems are like super-chemists, exploring possibilities and finding hidden gems for new medicines at mind-boggling speeds.
But it's not just about speed. These AI systems are trained to focus on what really matters:
- Good ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles (ie how the drug behaves in the body)
- Synthesizability (because a wonder drug that can't be made is just a tease)
- And a whole host of other crucial factors
It's a holistic approach to drug design that's making waves in the pharmaceutical world.
The AI Toolbox
The AI toolbox used by pharmaceutical e-chemists is impressive! We're talking about neural networks with different "thinking styles":
- Recurrent Neural Networks (RNNs): These are the storytellers, great at analyzing and generating molecular structures step by step.
- Convolutional Neural Networks (CNNs): The visual artists of the bunch, recognizing patterns in 2D representations of molecules.
- Generative Adversarial Networks (GANs): Imagine two AIs in an epic battle, one creating molecules and the other trying to spot the fakes. It's like a molecular version of "Spot the Difference"!
- Autoencoders (AEs): These are the Marie Kondos of the AI world, finding the most important features of molecules and sparking joy in drug discovery.
Real-World Impact: AI vs. COVID-19
But this isn't just theoretical. There are some exciting examples of AI in action, including tools like Release, Deep Scaffold, and MolAICal. One that really caught my attention was Cogmol, an AI designed to tackle COVID-19. It's like sending a digital superhero to fight a global villain!
The Future is Now
De novo drug design powered by AI is not just the future of pharmaceutical research – it's the present. We're witnessing a revolution in how we approach drug discovery, and it's happening right before our eyes.
If you're interest by AI-driven drug discovery 👇👇👇
ITW Dr. Ivan De Weber, PhD - Cofounder-CEO at Cortex Discovery
Exciting news! 🚀 Join us for the next episode of our LinkedIn Live podcast featuring Dr. Ivan De Weber, PhD Weber, co-founder and CEO of Cortex Discovery, a groundbreaking startup revolutionizing drug discovery through AI!
🔬 From Academia to AI-Powered Drug Discovery
Dr. de Weber's journey is nothing short of inspiring. We'll explore his transition from cellular biology and pharmaceutical bioinformatics to founding a company at the cutting edge of AI-driven drug discovery. Learn how his lifelong quest for longevity research led to the creation of Cortex Discovery.
🧠 Unveiling Cortex Discovery's Innovative Approach
Discover how Cortex Discovery is disrupting preclinical drug discovery across all therapeutic areas with their proprietary AI models. We'll delve into:
• Their foundation model for drug property predictions
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• Recent breakthroughs, including the first AI-discovered compound proven to extend lifespan in a whole organism
💼 Business Insights and Future Outlook
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This episode is a must-watch for:
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Don't miss this opportunity to gain valuable insights into the future of AI-powered drug discovery and longevity research. Tune in to our LinkedIn Live podcast and be part of the conversation shaping the future of medicine!