Machine learning methods for predicting protein structure from single sequences
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Updated: Jul 26, 2025

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
Published on: July 8, 2025
Shaun M Kandathil1, Andy M Lau1, David T Jones1
1Department of Computer Science, University College London, Gower Street, London, WC1E 6BT, United Kingdom.
Abstract:
Recent breakthroughs in protein structure prediction have increasingly relied on the use of deep neural networks. These recent methods are notable in that they produce 3-D atomic coordinates as a direct output of the networks, a feature which presents many advantages. Although most techniques of this type make use of multiple sequence alignments as their primary input, a new wave of methods have attempted to use just single sequences as the input. We discuss the make-up and operating principles of these models, and highlight new developments in these areas, as well as areas for future development.
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