Machine learning-guided protein engineering

P Kouba, P Kohout, F Haddadi, A Bushuiev… - ACS …, 2023 - ACS Publications
Recent progress in engineering highly promising biocatalysts has increasingly involved
machine learning methods. These methods leverage existing experimental and simulation …

Machine learning for functional protein design

P Notin, N Rollins, Y Gal, C Sander, D Marks - Nature biotechnology, 2024 - nature.com
Recent breakthroughs in AI coupled with the rapid accumulation of protein sequence and
structure data have radically transformed computational protein design. New methods …

Proteingym: Large-scale benchmarks for protein fitness prediction and design

P Notin, A Kollasch, D Ritter… - Advances in …, 2023 - proceedings.neurips.cc
Predicting the effects of mutations in proteins is critical to many applications, from
understanding genetic disease to designing novel proteins to address our most pressing …

Sequence modeling and design from molecular to genome scale with Evo

E Nguyen, M Poli, MG Durrant, B Kang, D Katrekar… - Science, 2024 - science.org
The genome is a sequence that encodes the DNA, RNA, and proteins that orchestrate an
organism's function. We present Evo, a long-context genomic foundation model with a …

A combinatorially complete epistatic fitness landscape in an enzyme active site

KE Johnston, PJ Almhjell, EJ Watkins-Dulaney… - Proceedings of the …, 2024 - pnas.org
Protein engineering often targets binding pockets or active sites which are enriched in
epistasis—nonadditive interactions between amino acid substitutions—and where the …

Rapid protein stability prediction using deep learning representations

LM Blaabjerg, MM Kassem, LL Good, N Jonsson… - Elife, 2023 - elifesciences.org
Predicting the thermodynamic stability of proteins is a common and widely used step in
protein engineering, and when elucidating the molecular mechanisms behind evolution and …

Opportunities and challenges for machine learning-assisted enzyme engineering

J Yang, FZ Li, FH Arnold - ACS Central Science, 2024 - ACS Publications
Enzymes can be engineered at the level of their amino acid sequences to optimize key
properties such as expression, stability, substrate range, and catalytic efficiency─ or even to …

Transfer learning to leverage larger datasets for improved prediction of protein stability changes

H Dieckhaus, M Brocidiacono… - Proceedings of the …, 2024 - National Acad Sciences
Amino acid mutations that lower a protein's thermodynamic stability are implicated in
numerous diseases, and engineered proteins with enhanced stability can be important in …

Opportunities and challenges in design and optimization of protein function

D Listov, CA Goverde, BE Correia… - … Reviews Molecular Cell …, 2024 - nature.com
The field of protein design has made remarkable progress over the past decade. Historically,
the low reliability of purely structure-based design methods limited their application, but …

Stability Oracle: a structure-based graph-transformer framework for identifying stabilizing mutations

DJ Diaz, C Gong, J Ouyang-Zhang, JM Loy… - Nature …, 2024 - nature.com
Engineering stabilized proteins is a fundamental challenge in the development of industrial
and pharmaceutical biotechnologies. We present Stability Oracle: a structure-based graph …