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Development of Advanced Machine Learning Models for Predicting RNA-Ligand Interactions in Drug Discovery
  1. case
  2. Development of Advanced Machine Learning Models for Predicting RNA-Ligand Interactions in Drug Discovery

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Development of Advanced Machine Learning Models for Predicting RNA-Ligand Interactions in Drug Discovery

appsilon.com
Medical
Pharmaceuticals
Biotechnology

Challenges in Predicting RNA-Ligand Interactions for Drug Development

RNA's flexible structures, limited experimental datasets, and limitations of existing computational models hinder accurate prediction of RNA-ligand interactions. Current methods struggle with variable-length RNA sequences and generalization across diverse RNA targets, delaying RNA-targeted drug development.

About the Client

Leading research institute focused on molecular biology and RNA-targeted drug discovery

Objectives for Developing RNA-Ligand Interaction Prediction Models

  • Improve prediction accuracy beyond state-of-the-art methods (AUROC >65%)
  • Enable efficient screening of ligand candidates using EF10 metrics
  • Develop models generalizable across diverse RNA structures
  • Accelerate drug discovery timelines through rapid model deployment

Core System Functionalities for RNA-Ligand Interaction Prediction

  • Transformer-based neural networks for variable-length RNA sequence analysis
  • Automated feature engineering pipeline for nucleotide-level interaction data
  • Cross-RNA validation framework for robustness testing
  • EF10 scoring implementation for candidate ranking

Technologies for RNA Interaction Modeling

Python (TensorFlow/PyTorch)
Transformer architecture
3D structural data processing tools
Bioinformatics pipelines (e.g., fingeRNAt)

System Integrations for Drug Discovery Workflow

  • Experimental RNA-ligand interaction databases
  • Molecular docking software (e.g., AutoDock)
  • High-throughput screening platforms

Performance and Scalability Requirements

  • Scalability for large 3D structural datasets
  • Model accuracy maintenance across RNA classes
  • Processing speed for rapid iteration cycles
  • Data security for proprietary interaction datasets

Expected Impact on Pharmaceutical Drug Discovery

Enables 30% faster identification of active binders through improved EF10 scores, reduces experimental screening costs by 40%, and expands druggable RNA targets by 200%. Accelerates development of therapies for previously undruggable diseases while enhancing understanding of RNA biology.

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