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 …

Is novelty predictable?

C Fannjiang, J Listgarten - Cold Spring Harbor …, 2024 - cshperspectives.cshlp.org
Machine learning–based design has gained traction in the sciences, most notably in the
design of small molecules, materials, and proteins, with societal applications ranging from …

Machine learning-guided co-optimization of fitness and diversity facilitates combinatorial library design in enzyme engineering

K Ding, M Chin, Y Zhao, W Huang, BK Mai… - Nature …, 2024 - nature.com
The effective design of combinatorial libraries to balance fitness and diversity facilitates the
engineering of useful enzyme functions, particularly those that are poorly characterized or …

Active learning-assisted directed evolution

J Yang, RG Lal, JC Bowden, R Astudillo… - Nature …, 2025 - nature.com
Directed evolution (DE) is a powerful tool to optimize protein fitness for a specific application.
However, DE can be inefficient when mutations exhibit non-additive, or epistatic, behavior …

LevSeq: Rapid generation of sequence-function data for directed evolution and machine learning

Y Long, A Mora, FZ Li, E Gürsoy… - ACS Synthetic …, 2024 - ACS Publications
Sequence-function data provides valuable information about the protein functional
landscape but is rarely obtained during directed evolution campaigns. Here, we present …

QM/MM modeling aided enzyme engineering in natural products biosynthesis

F Zhang, T Zeng, R Wu - Journal of Chemical Information and …, 2023 - ACS Publications
Natural products and their derivatives are widely used across various industries, particularly
pharmaceuticals. Modern engineered biosynthesis provides an alternative way of producing …

[HTML][HTML] Advancing high-throughput screening systems for synthetic biology and biofoundry

KK Kwon, J Lee, H Kim, DH Lee, SG Lee - Current Opinion in Systems …, 2024 - Elsevier
High-throughput (HT) methodologies are extensively applied in synthetic biology for the
rapid enrichment and selection of desired properties from a wide range of genetic diversity …

Design and Evolution of an Enzyme for the Asymmetric Michael Addition of Cyclic Ketones to Nitroolefins by Enamine Catalysis

Z Zhu, Q Hu, Y Fu, Y Tong… - Angewandte Chemie …, 2024 - Wiley Online Library
Consistent introduction of novel enzymes is required for develo** efficient biocatalysts for
challenging biotransformations. Absorbing catalytic modes from organocatalysis may be …

Vaccine design and development: exploring the interface with computational biology and AI

Ananya, DC Panchariya, A Karthic… - International Reviews …, 2024 - Taylor & Francis
Computational biology involves applying computer science and informatics techniques in
biology to understand complex biological data. It allows us to collect, connect, and analyze …

Evaluation of machine learning-assisted directed evolution across diverse combinatorial landscapes

FZ Li, J Yang, KE Johnston, E Gürsoy, Y Yue… - bioRxiv, 2024 - biorxiv.org
Various machine learning-assisted directed evolution (MLDE) strategies have been shown
to identify high-fitness protein variants more efficiently than typical wet-lab directed evolution …