Machine learning-enabled retrobiosynthesis of molecules

T Yu, AG Boob, MJ Volk, X Liu, H Cui, H Zhao - Nature Catalysis, 2023 - nature.com
Retrobiosynthesis provides an effective and sustainable approach to producing functional
molecules. The past few decades have witnessed a rapid expansion of biosynthetic …

Ultrahigh-Throughput Enzyme Engineering and Discovery in In Vitro Compartments

M Gantz, S Neun, EJ Medcalf, LD van Vliet… - Chemical …, 2023 - ACS Publications
Novel and improved biocatalysts are increasingly sourced from libraries via experimental
screening. The success of such campaigns is crucially dependent on the number of …

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 …

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 …

Informed training set design enables efficient machine learning-assisted directed protein evolution

BJ Wittmann, Y Yue, FH Arnold - Cell systems, 2021 - cell.com
Directed evolution of proteins often involves a greedy optimization in which the mutation in
the highest-fitness variant identified in each round of single-site mutagenesis is fixed. The …

Artificial intelligence-aided protein engineering: from topological data analysis to deep protein language models

Y Qiu, GW Wei - Briefings in bioinformatics, 2023 - academic.oup.com
Protein engineering is an emerging field in biotechnology that has the potential to
revolutionize various areas, such as antibody design, drug discovery, food security, ecology …

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 …

Machine learning to navigate fitness landscapes for protein engineering

CR Freschlin, SA Fahlberg, PA Romero - Current opinion in biotechnology, 2022 - Elsevier
Machine learning (ML) is revolutionizing our ability to understand and predict the complex
relationships between protein sequence, structure, and function. Predictive sequence …

Using Data Science for Mechanistic Insights and Selectivity Predictions in a Non-Natural Biocatalytic Reaction

HD Clements, AR Flynn, BT Nicholls… - Journal of the …, 2023 - ACS Publications
The study of non-natural biocatalytic transformations relies heavily on empirical methods,
such as directed evolution, for identifying improved variants. Although exceptionally …

Neural network extrapolation to distant regions of the protein fitness landscape

CR Freschlin, SA Fahlberg, P Heinzelman… - Nature …, 2024 - nature.com
Abstract Machine learning (ML) has transformed protein engineering by constructing models
of the underlying sequence-function landscape to accelerate the discovery of new …