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 …

Clustering predicted structures at the scale of the known protein universe

I Barrio-Hernandez, J Yeo, J Jänes, M Mirdita… - Nature, 2023 - nature.com
Proteins are key to all cellular processes and their structure is important in understanding
their function and evolution. Sequence-based predictions of protein structures have …

Random, de novo, and conserved proteins: how structure and disorder predictors perform differently

L Middendorf, LA Eicholt - Proteins: Structure, Function, and …, 2024 - Wiley Online Library
Understanding the emergence and structural characteristics of de novo and random proteins
is crucial for unraveling protein evolution and designing novel enzymes. However …

[HTML][HTML] Deep learning-based structure modelling illuminates structure and function in uncharted regions of β-solenoid fold space

S Mesdaghi, RM Price, J Madine, DJ Rigden - Journal of Structural Biology, 2023 - Elsevier
Repeat proteins are common in all domains of life and exhibit a wide range of functions. One
class of repeat protein contains solenoid folds where the repeating unit consists of β-strands …

Challenges in bridging the gap between protein structure prediction and functional interpretation

M Varadi, M Tsenkov, S Velankar - Proteins: Structure, Function …, 2025 - Wiley Online Library
The rapid evolution of protein structure prediction tools has significantly broadened access
to protein structural data. Although predicted structure models have the potential to …

Dual‐wield NTPases: A novel protein family mined from AlphaFold DB

K Sakuma, R Koike, M Ota - Protein Science, 2024 - Wiley Online Library
AlphaFold protein structure database (AlphaFold DB) archives a vast number of predicted
models. We conducted systematic data mining against AlphaFold DB and discovered an …

Deep Learning-based structural and functional annotation of Pandoravirus hypothetical proteins

JL Horder, AJ Connor, AL Duggan, JJ Hale… - bioRxiv, 2023 - biorxiv.org
Giant viruses, including Pandoraviruses, contain large amounts of genomic 'dark matter'-
genes encoding proteins of unknown function. New generation, deep learning-based …

EmbedSimScore: Advancing Protein Similarity Analysis with Structural and Contextual Embeddings

G Saha, MT Tahmid, MS Bayzid - bioRxiv, 2024 - biorxiv.org
Accurately computing protein similarity is challenging due to the intricate interplay between
local substructures and the global structure within protein molecules. Traditional metrics like …