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Related Concept Videos

Transformers in Distribution System01:27

Transformers in Distribution System

159
Transformers in distribution systems can be broadly categorized into distribution substation transformers and other distribution transformers. They are crucial for stepping down high transmission voltages to levels suitable for distribution and end-user applications.
Distribution substation transformers come in various ratings and typically use mineral oil for insulation and cooling. To prevent moisture and air from entering the oil, some transformers use an inert gas like nitrogen to fill the...
159

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Related Experiment Video

Updated: Sep 13, 2025

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
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Sequence-based virtual screening using transformers.

Shengyu Zhang1, Donghui Huo1,2, Robert I Horne1

  • 1Centre for Misfolding Diseases, Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, UK.

Nature Communications
|July 28, 2025
PubMed
Summary
This summary is machine-generated.

Ligand-Transformer, a deep learning method, accurately predicts protein-ligand binding affinity and conformational changes. This approach aids drug discovery by identifying potent inhibitors and understanding molecular interactions.

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Area of Science:

  • Computational chemistry
  • Molecular biology
  • Drug discovery

Background:

  • Protein-ligand interactions are crucial for biological processes and drug design.
  • Deep learning offers a cost-effective alternative to experimental methods for identifying drug candidates.

Purpose of the Study:

  • Introduce Ligand-Transformer, a novel deep learning method for predicting protein-ligand binding affinity.
  • Utilize a sequence-based approach to predict molecular interactions and conformational changes.

Main Methods:

  • Developed Ligand-Transformer, a deep learning model employing the transformer architecture.
  • Input protein amino acid sequences and small molecule topology to predict binding affinity.
  • Applied the model to screen EGFR inhibitors and analyze ABL kinase inhibitor effects.

Main Results:

  • Identified potent inhibitors with low nanomolar potency against mutant EGFRLTC kinase.
  • Successfully predicted conformational population shifts induced by ABL kinase inhibitors.
  • Demonstrated Ligand-Transformer's capability to predict binding affinity and free energy landscape changes.

Conclusions:

  • Ligand-Transformer accurately predicts protein-small molecule interactions, including binding affinity.
  • The method facilitates the uncovering of molecular mechanisms and accelerates early-stage drug design.
  • Sequence-based predictions enable characterization of conformational shifts upon ligand binding.