Machine learning-enabled retrobiosynthesis of molecules
Retrobiosynthesis provides an effective and sustainable approach to producing functional
molecules. The past few decades have witnessed a rapid expansion of biosynthetic …
molecules. The past few decades have witnessed a rapid expansion of biosynthetic …
Ultrahigh-Throughput Enzyme Engineering and Discovery in In Vitro Compartments
Novel and improved biocatalysts are increasingly sourced from libraries via experimental
screening. The success of such campaigns is crucially dependent on the number of …
screening. The success of such campaigns is crucially dependent on the number of …
Machine learning for functional protein design
Recent breakthroughs in AI coupled with the rapid accumulation of protein sequence and
structure data have radically transformed computational protein design. New methods …
structure data have radically transformed computational protein design. New methods …
A combinatorially complete epistatic fitness landscape in an enzyme active site
Protein engineering often targets binding pockets or active sites which are enriched in
epistasis—nonadditive interactions between amino acid substitutions—and where the …
epistasis—nonadditive interactions between amino acid substitutions—and where the …
Informed training set design enables efficient machine learning-assisted directed protein evolution
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 …
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
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 …
revolutionize various areas, such as antibody design, drug discovery, food security, ecology …
Opportunities and challenges for machine learning-assisted enzyme engineering
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 …
properties such as expression, stability, substrate range, and catalytic efficiency─ or even to …
Machine learning to navigate fitness landscapes for protein engineering
Machine learning (ML) is revolutionizing our ability to understand and predict the complex
relationships between protein sequence, structure, and function. Predictive sequence …
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 …
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 …
of the underlying sequence-function landscape to accelerate the discovery of new …