C&EN White Paper
Destructured Drug Discovery: How Sequence-Based AI Speeds and Expands the Search for New Therapeutics
Brought to you by Ainnocence
Overview

Predictive computational methods for drug discovery have typically relied on models that incorporate three-dimensional information about protein structure. But these modeling methods face limitations due to high computational costs, expensive training data, and inability to fully capture protein dynamics.

Ainnocence develops predictive AI models based on target protein sequence. By bypassing 3D structural information entirely, sequence-based AI models can screen billions of drug candidates in hours or days. Ainnocence uses amino acid sequence data from target proteins and wet lab data to predict drug binding and other biological effects. They have demonstrated success in discovering COVID-19 antibodies and their platform can be used to discover other biomolecules, small molecules, cell therapies, and mRNA vaccines.

Key Objectives:
  • Understand the limitations of structure-based AI models in drug discovery. 
  • Discover amino acid sequence data from target proteins can power sequence-based AI models for drug discovery. 
  • Learn about real-world applications of Ainnocence's sequence-based AI technology. 
  • Explore how deep learning recognizes patterns in protein chemistry, and why that may lead to a paradigm shift in computational drug discovery.

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